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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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

C171H168F66O72S7 — CID 158623500

IUPAC2,4-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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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
SMILESCC(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)(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(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)c1O)C(F)(F)F.CC(O)(c1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc(S(=O)(=O)O)c2)cc1)C(F)(F)F.COCCOCCOC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1.O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc(S(=O)(=O)O)c1.O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)c1O
InChIInChI=1S/C36H39F15O12S.C26H17F9O9S.C24H21F15O12S.C24H26F6O10S.C24H26F6O9S.C19H22F6O10S.C18H17F9O10S/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;1-22(38,24(27,28)29)15-2-6-17(7-3-15)43-20(36)13-10-14(12-19(11-13)45(40,41)42)21(37)44-18-8-4-16(5-9-18)23(39,25(30,31)32)26(33,34)35;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;25-23(26,27)22(35,24(28,29)30)1-2-39-18(32)15-4-14(41(36,37)38)5-16(17(15)31)19(33)40-11-20-6-12-3-13(7-20)9-21(34,8-12)10-20;25-23(26,27)22(34,24(28,29)30)1-2-38-18(31)15-4-16(6-17(5-15)40(35,36)37)19(32)39-12-20-7-13-3-14(8-20)10-21(33,9-13)11-20;1-11(10-17(28,18(20,21)22)19(23,24)25)35-16(27)13-7-12(8-14(9-13)36(29,30)31)15(26)34-6-5-33-4-3-32-2;1-14(31,16(19,20)21)2-4-36-12(29)9-6-8(38(33,34)35)7-10(11(9)28)13(30)37-5-3-15(32,17(22,23)24)18(25,26)27/h14-15,17-22,55-57H,2-13H2,1H3,(H,58,59,60);2-12,38-39H,1H3,(H,40,41,42);8-9,43-45H,2-7H2,1H3,(H,46,47,48);4-5,12-13,31,34-35H,1-3,6-11H2,(H,36,37,38);4-6,13-14,33-34H,1-3,7-12H2,(H,35,36,37);7-9,11,28H,3-6,10H2,1-2H3,(H,29,30,31);6-7,28,31-32H,2-5H2,1H3,(H,33,34,35)
InChIKeyHYHGDGQPSGBIAT-UHFFFAOYSA-N
MW4853.49 g/mol
LogP30.96
Rot. Bonds67

About 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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

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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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 (PubChem CID 158623500) has the molecular formula C171H168F66O72S7 and a molecular weight of 4853.49 g/mol. Its IUPAC name is 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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.

Molecular Properties

Compound Name2,4-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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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
PubChem CID158623500
Molecular FormulaC171H168F66O72S7
Molecular Weight4853.49 g/mol
Exact Mass4850.65
IUPAC Name2,4-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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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
SMILESCC(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)(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(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)c1O)C(F)(F)F.CC(O)(c1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc(S(=O)(=O)O)c2)cc1)C(F)(F)F.COCCOCCOC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1.O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc(S(=O)(=O)O)c1.O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)c1O
InChIInChI=1S/C36H39F15O12S.C26H17F9O9S.C24H21F15O12S.C24H26F6O10S.C24H26F6O9S.C19H22F6O10S.C18H17F9O10S/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;1-22(38,24(27,28)29)15-2-6-17(7-3-15)43-20(36)13-10-14(12-19(11-13)45(40,41)42)21(37)44-18-8-4-16(5-9-18)23(39,25(30,31)32)26(33,34)35;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;25-23(26,27)22(35,24(28,29)30)1-2-39-18(32)15-4-14(41(36,37)38)5-16(17(15)31)19(33)40-11-20-6-12-3-13(7-20)9-21(34,8-12)10-20;25-23(26,27)22(34,24(28,29)30)1-2-38-18(31)15-4-16(6-17(5-15)40(35,36)37)19(32)39-12-20-7-13-3-14(8-20)10-21(33,9-13)11-20;1-11(10-17(28,18(20,21)22)19(23,24)25)35-16(27)13-7-12(8-14(9-13)36(29,30)31)15(26)34-6-5-33-4-3-32-2;1-14(31,16(19,20)21)2-4-36-12(29)9-6-8(38(33,34)35)7-10(11(9)28)13(30)37-5-3-15(32,17(22,23)24)18(25,26)27/h14-15,17-22,55-57H,2-13H2,1H3,(H,58,59,60);2-12,38-39H,1H3,(H,40,41,42);8-9,43-45H,2-7H2,1H3,(H,46,47,48);4-5,12-13,31,34-35H,1-3,6-11H2,(H,36,37,38);4-6,13-14,33-34H,1-3,7-12H2,(H,35,36,37);7-9,11,28H,3-6,10H2,1-2H3,(H,29,30,31);6-7,28,31-32H,2-5H2,1H3,(H,33,34,35)
InChIKeyHYHGDGQPSGBIAT-UHFFFAOYSA-N
XLogP30.96
TPSA1163.76 Ų
H-Bond Donors24
H-Bond Acceptors65
Rotatable Bonds67
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004853.49
LogP ≤ 530.96
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1065

Analyze 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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?
The IUPAC name of 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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 (CID 158623500) is 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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.
What is the SMILES notation for 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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?
The canonical SMILES for 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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 is 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)(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(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)c1O)C(F)(F)F.CC(O)(c1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc(S(=O)(=O)O)c2)cc1)C(F)(F)F.COCCOCCOC(=O)c1cc(C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)O)c1.O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc(S(=O)(=O)O)c1.O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)c1O.
What is the InChIKey of 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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?
The InChIKey is HYHGDGQPSGBIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F15O12S.C26H17F9O9S.C24H21F15O12S.C24H26F6O10S.C24H26F6O9S.C19H22F6O10S.C18H17F9O10S/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;1-22(38,24(27,28)29)15-2-6-17(7-3-15)43-20(36)13-10-14(12-19(11-13)45(40,41)42)21(37)44-18-8-4-16(5-9-18)23(39,25(30,31)32)26(33,34)35;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;25-23(26,27)22(35,24(28,29)30)1-2-39-18(32)15-4-14(41(36,37)38)5-16(17(15)31)19(33)40-11-20-6-12-3-13(7-20)9-21(34,8-12)10-20;25-23(26,27)22(34,24(28,29)30)1-2-38-18(31)15-4-16(6-17(5-15)40(35,36)37)19(32)39-12-20-7-13-3-14(8-20)10-21(33,9-13)11-20;1-11(10-17(28,18(20,21)22)19(23,24)25)35-16(27)13-7-12(8-14(9-13)36(29,30)31)15(26)34-6-5-33-4-3-32-2;1-14(31,16(19,20)21)2-4-36-12(29)9-6-8(38(33,34)35)7-10(11(9)28)13(30)37-5-3-15(32,17(22,23)24)18(25,26)27/h14-15,17-22,55-57H,2-13H2,1H3,(H,58,59,60);2-12,38-39H,1H3,(H,40,41,42);8-9,43-45H,2-7H2,1H3,(H,46,47,48);4-5,12-13,31,34-35H,1-3,6-11H2,(H,36,37,38);4-6,13-14,33-34H,1-3,7-12H2,(H,35,36,37);7-9,11,28H,3-6,10H2,1-2H3,(H,29,30,31);6-7,28,31-32H,2-5H2,1H3,(H,33,34,35).
What are the key properties of 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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?
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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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 has a molecular weight of 4853.49 g/mol, XLogP of 30.96, 67 rotatable bonds, 24 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]carbonyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzenesulfonic acid;3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;4-hydroxy-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonyl-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid;3-[2-(2-methoxyethoxy)ethoxycarbonyl]-5-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxycarbonylbenzenesulfonic acid;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 is sourced from PubChem (CID 158623500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).