3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate

C188H196F72O77S8-6 — CID 158331858

IUPAC3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate
SMILESCC(CC(C)(O)C(F)(F)F)OC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)[O-])c1.CC(CC(C)(O)C(F)(F)F)OC(=O)c1cc(S(=O)(=O)[O-])cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)c1O.CC(O)(C1CCC(OC(=O)c2cc(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)cc(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)c2S(=O)(=O)O)CC1)C(F)(F)F.CC(O)(C1CCC(OC(=O)c2cc(C(=O)OCC34CC5CC(CC(C5)C3)C4)cc(S(=O)(=O)[O-])c2)CC1)C(F)(F)F.CC(O)(C1CCC(OC(=O)c2cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)[O-])c2)CC1)C(F)(F)F.CC(O)(CCOC(=O)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)c1S(=O)(=O)O)C(F)(F)F.CC(O)(CCOC(=O)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)[O-])c1)C(F)(F)F.CCCOC(=O)c1cc(C(=O)OC2CCC(C(C)(O)C(F)(F)F)CC2)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C36H39F15O12S.C28H35F3O8S.C24H21F15O12S.C22H23F9O9S.C20H21F9O10S.C20H21F9O9S.C20H25F3O8S.C18H17F9O9S/c1-29(55,32(37,38)39)17-2-8-21(9-3-17)62-27(53)23-14-16(26(52)61-20-10-4-18(5-11-20)30(56,33(40,41)42)34(43,44)45)15-24(25(23)64(58,59)60)28(54)63-22-12-6-19(7-13-22)31(57,35(46,47)48)36(49,50)51;1-26(34,28(29,30)31)21-2-4-22(5-3-21)39-25(33)20-9-19(10-23(11-20)40(35,36)37)24(32)38-15-27-12-16-6-17(13-27)8-18(7-16)14-27;1-17(43,20(25,26)27)2-5-50-15(41)11-8-10(14(40)49-6-3-18(44,21(28,29)30)22(31,32)33)9-12(13(11)52(46,47)48)16(42)51-7-4-19(45,23(34,35)36)24(37,38)39;1-18(34,20(23,24)25)13-2-4-14(5-3-13)40-17(33)12-8-11(9-15(10-12)41(36,37)38)16(32)39-7-6-19(35,21(26,27)28)22(29,30)31;1-8(6-16(3,33)18(21,22)23)38-14(31)11-4-10(40(35,36)37)5-12(13(11)30)15(32)39-9(2)7-17(34,19(24,25)26)20(27,28)29;1-9(7-16(3,32)18(21,22)23)37-14(30)11-4-12(6-13(5-11)39(34,35)36)15(31)38-10(2)8-17(33,19(24,25)26)20(27,28)29;1-3-8-30-17(24)12-9-13(11-16(10-12)32(27,28)29)18(25)31-15-6-4-14(5-7-15)19(2,26)20(21,22)23;1-14(30,16(19,20)21)2-4-35-12(28)9-6-10(8-11(7-9)37(32,33)34)13(29)36-5-3-15(31,17(22,23)24)18(25,26)27/h14-15,17-22,55-57H,2-13H2,1H3,(H,58,59,60);9-11,16-18,21-22,34H,2-8,12-15H2,1H3,(H,35,36,37);8-9,43-45H,2-7H2,1H3,(H,46,47,48);8-10,13-14,34-35H,2-7H2,1H3,(H,36,37,38);4-5,8-9,30,33-34H,6-7H2,1-3H3,(H,35,36,37);4-6,9-10,32-33H,7-8H2,1-3H3,(H,34,35,36);9-11,14-15,26H,3-8H2,1-2H3,(H,27,28,29);6-8,30-31H,2-5H2,1H3,(H,32,33,34)/p-6
InChIKeyGQCMYPIWHBVEFV-UHFFFAOYSA-H
MW5311.95 g/mol
LogP34.72
Rot. Bonds72

About 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate

3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate (PubChem CID 158331858) has the molecular formula C188H196F72O77S8-6 and a molecular weight of 5311.95 g/mol. Its IUPAC name is 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate.

Molecular Properties

Compound Name3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate
PubChem CID158331858
Molecular FormulaC188H196F72O77S8-6
Molecular Weight5311.95 g/mol
Exact Mass5308.81
IUPAC Name3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate
SMILESCC(CC(C)(O)C(F)(F)F)OC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)[O-])c1.CC(CC(C)(O)C(F)(F)F)OC(=O)c1cc(S(=O)(=O)[O-])cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)c1O.CC(O)(C1CCC(OC(=O)c2cc(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)cc(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)c2S(=O)(=O)O)CC1)C(F)(F)F.CC(O)(C1CCC(OC(=O)c2cc(C(=O)OCC34CC5CC(CC(C5)C3)C4)cc(S(=O)(=O)[O-])c2)CC1)C(F)(F)F.CC(O)(C1CCC(OC(=O)c2cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)[O-])c2)CC1)C(F)(F)F.CC(O)(CCOC(=O)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)c1S(=O)(=O)O)C(F)(F)F.CC(O)(CCOC(=O)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)[O-])c1)C(F)(F)F.CCCOC(=O)c1cc(C(=O)OC2CCC(C(C)(O)C(F)(F)F)CC2)cc(S(=O)(=O)[O-])c1
InChIInChI=1S/C36H39F15O12S.C28H35F3O8S.C24H21F15O12S.C22H23F9O9S.C20H21F9O10S.C20H21F9O9S.C20H25F3O8S.C18H17F9O9S/c1-29(55,32(37,38)39)17-2-8-21(9-3-17)62-27(53)23-14-16(26(52)61-20-10-4-18(5-11-20)30(56,33(40,41)42)34(43,44)45)15-24(25(23)64(58,59)60)28(54)63-22-12-6-19(7-13-22)31(57,35(46,47)48)36(49,50)51;1-26(34,28(29,30)31)21-2-4-22(5-3-21)39-25(33)20-9-19(10-23(11-20)40(35,36)37)24(32)38-15-27-12-16-6-17(13-27)8-18(7-16)14-27;1-17(43,20(25,26)27)2-5-50-15(41)11-8-10(14(40)49-6-3-18(44,21(28,29)30)22(31,32)33)9-12(13(11)52(46,47)48)16(42)51-7-4-19(45,23(34,35)36)24(37,38)39;1-18(34,20(23,24)25)13-2-4-14(5-3-13)40-17(33)12-8-11(9-15(10-12)41(36,37)38)16(32)39-7-6-19(35,21(26,27)28)22(29,30)31;1-8(6-16(3,33)18(21,22)23)38-14(31)11-4-10(40(35,36)37)5-12(13(11)30)15(32)39-9(2)7-17(34,19(24,25)26)20(27,28)29;1-9(7-16(3,32)18(21,22)23)37-14(30)11-4-12(6-13(5-11)39(34,35)36)15(31)38-10(2)8-17(33,19(24,25)26)20(27,28)29;1-3-8-30-17(24)12-9-13(11-16(10-12)32(27,28)29)18(25)31-15-6-4-14(5-7-15)19(2,26)20(21,22)23;1-14(30,16(19,20)21)2-4-35-12(28)9-6-10(8-11(7-9)37(32,33)34)13(29)36-5-3-15(31,17(22,23)24)18(25,26)27/h14-15,17-22,55-57H,2-13H2,1H3,(H,58,59,60);9-11,16-18,21-22,34H,2-8,12-15H2,1H3,(H,35,36,37);8-9,43-45H,2-7H2,1H3,(H,46,47,48);8-10,13-14,34-35H,2-7H2,1H3,(H,36,37,38);4-5,8-9,30,33-34H,6-7H2,1-3H3,(H,35,36,37);4-6,9-10,32-33H,7-8H2,1-3H3,(H,34,35,36);9-11,14-15,26H,3-8H2,1-2H3,(H,27,28,29);6-8,30-31H,2-5H2,1H3,(H,32,33,34)/p-6
InChIKeyGQCMYPIWHBVEFV-UHFFFAOYSA-H
XLogP34.72
TPSA1269.25 Ų
H-Bond Donors19
H-Bond Acceptors75
Rotatable Bonds72
Heavy Atoms345
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005311.95
LogP ≤ 534.72
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1075

Analyze 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate?
The IUPAC name of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate (CID 158331858) is 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate.
What is the SMILES notation for 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate?
The canonical SMILES for 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate is CC(CC(C)(O)C(F)(F)F)OC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)[O-])c1.CC(CC(C)(O)C(F)(F)F)OC(=O)c1cc(S(=O)(=O)[O-])cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)c1O.CC(O)(C1CCC(OC(=O)c2cc(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)cc(C(=O)OC3CCC(C(O)(C(F)(F)F)C(F)(F)F)CC3)c2S(=O)(=O)O)CC1)C(F)(F)F.CC(O)(C1CCC(OC(=O)c2cc(C(=O)OCC34CC5CC(CC(C5)C3)C4)cc(S(=O)(=O)[O-])c2)CC1)C(F)(F)F.CC(O)(C1CCC(OC(=O)c2cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)[O-])c2)CC1)C(F)(F)F.CC(O)(CCOC(=O)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)c1S(=O)(=O)O)C(F)(F)F.CC(O)(CCOC(=O)c1cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)[O-])c1)C(F)(F)F.CCCOC(=O)c1cc(C(=O)OC2CCC(C(C)(O)C(F)(F)F)CC2)cc(S(=O)(=O)[O-])c1.
What is the InChIKey of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate?
The InChIKey is GQCMYPIWHBVEFV-UHFFFAOYSA-H. The full InChI is InChI=1S/C36H39F15O12S.C28H35F3O8S.C24H21F15O12S.C22H23F9O9S.C20H21F9O10S.C20H21F9O9S.C20H25F3O8S.C18H17F9O9S/c1-29(55,32(37,38)39)17-2-8-21(9-3-17)62-27(53)23-14-16(26(52)61-20-10-4-18(5-11-20)30(56,33(40,41)42)34(43,44)45)15-24(25(23)64(58,59)60)28(54)63-22-12-6-19(7-13-22)31(57,35(46,47)48)36(49,50)51;1-26(34,28(29,30)31)21-2-4-22(5-3-21)39-25(33)20-9-19(10-23(11-20)40(35,36)37)24(32)38-15-27-12-16-6-17(13-27)8-18(7-16)14-27;1-17(43,20(25,26)27)2-5-50-15(41)11-8-10(14(40)49-6-3-18(44,21(28,29)30)22(31,32)33)9-12(13(11)52(46,47)48)16(42)51-7-4-19(45,23(34,35)36)24(37,38)39;1-18(34,20(23,24)25)13-2-4-14(5-3-13)40-17(33)12-8-11(9-15(10-12)41(36,37)38)16(32)39-7-6-19(35,21(26,27)28)22(29,30)31;1-8(6-16(3,33)18(21,22)23)38-14(31)11-4-10(40(35,36)37)5-12(13(11)30)15(32)39-9(2)7-17(34,19(24,25)26)20(27,28)29;1-9(7-16(3,32)18(21,22)23)37-14(30)11-4-12(6-13(5-11)39(34,35)36)15(31)38-10(2)8-17(33,19(24,25)26)20(27,28)29;1-3-8-30-17(24)12-9-13(11-16(10-12)32(27,28)29)18(25)31-15-6-4-14(5-7-15)19(2,26)20(21,22)23;1-14(30,16(19,20)21)2-4-35-12(28)9-6-10(8-11(7-9)37(32,33)34)13(29)36-5-3-15(31,17(22,23)24)18(25,26)27/h14-15,17-22,55-57H,2-13H2,1H3,(H,58,59,60);9-11,16-18,21-22,34H,2-8,12-15H2,1H3,(H,35,36,37);8-9,43-45H,2-7H2,1H3,(H,46,47,48);8-10,13-14,34-35H,2-7H2,1H3,(H,36,37,38);4-5,8-9,30,33-34H,6-7H2,1-3H3,(H,35,36,37);4-6,9-10,32-33H,7-8H2,1-3H3,(H,34,35,36);9-11,14-15,26H,3-8H2,1-2H3,(H,27,28,29);6-8,30-31H,2-5H2,1H3,(H,32,33,34)/p-6.
What are the key properties of 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate?
3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate has a molecular weight of 5311.95 g/mol, XLogP of 34.72, 72 rotatable bonds, 19 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethoxycarbonyl)-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2,4-bis[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl]-6-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonic acid;4-hydroxy-3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-propoxycarbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonylbenzenesulfonate;2-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-4,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid;3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate;3-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl)oxycarbonyl-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonate;3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonate is sourced from PubChem (CID 158331858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).