2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate

C159H177F54O64S9-9 — CID 161227836

IUPAC2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate
SMILESCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C(C)C)c1.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC12CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(OC1=O)C2(C)C.O=C(CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)OC1C2CC3C(=O)OC1C3O2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccco1.O=COC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C32H42F6O10S.C29H38F6O5S.C20H26F6O5S.C18H20F6O9S.C16H18F6O7S.C15H14F6O10S.C14H16F6O7S.C9H6F6O6S.C6H6F6O5S/c1-17(6-9-25(42)47-12-4-5-26(43)48-30(31(33,34)35,32(36,37)38)16-49(44,45)46)20-7-8-21-27-22(15-24(41)29(20,21)3)28(2)11-10-19(39)13-18(28)14-23(27)40;30-28(31,32)27(29(33,34)35,18-41(37,38)39)40-26(36)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)17(27)31-18(19(21,22)23,20(24,25)26)9-32(28,29)30;1-15(2,3)14(27)32-11-7-4-6-8(12(25)31-10(6)11)9(7)13(26)33-16(17(19,20)21,18(22,23)24)5-34(28,29)30;17-15(18,19)14(16(20,21)22,7-30(25,26)27)29-11(24)12-2-9-1-10(3-12)5-13(4-9,6-12)28-8-23;16-14(17,18)13(15(19,20)21,4-32(25,26)27)31-8(23)2-1-7(22)29-10-6-3-5-9(28-6)11(10)30-12(5)24;1-9(2)10(3)4-5-11(9,26-7(10)21)8(22)27-12(13(15,16)17,14(18,19)20)6-28(23,24)25;10-8(11,12)7(9(13,14)15,4-22(17,18)19)21-6(16)5-2-1-3-20-5;1-3(13)17-4(5(7,8)9,6(10,11)12)2-18(14,15)16/h17-18,20-22,27H,4-16H2,1-3H3,(H,44,45,46);16-17,19-21H,1-15,18H2,(H,37,38,39);7-8,10-12H,9H2,1-6H3,(H,28,29,30);6-11H,4-5H2,1-3H3,(H,28,29,30);8-10H,1-7H2,(H,25,26,27);5-6,9-11H,1-4H2,(H,25,26,27);4-6H2,1-3H3,(H,23,24,25);1-3H,4H2,(H,17,18,19);2H2,1H3,(H,14,15,16)/p-9
InChIKeyUYIYJDLEZQMIQN-UHFFFAOYSA-E
MW4426.60 g/mol
LogP28.64
Rot. Bonds54

About 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate

2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate (PubChem CID 161227836) has the molecular formula C159H177F54O64S9-9 and a molecular weight of 4426.60 g/mol. Its IUPAC name is 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate
PubChem CID161227836
Molecular FormulaC159H177F54O64S9-9
Molecular Weight4426.60 g/mol
Exact Mass4423.73
IUPAC Name2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate
SMILESCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C(C)C)c1.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC12CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(OC1=O)C2(C)C.O=C(CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)OC1C2CC3C(=O)OC1C3O2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccco1.O=COC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C32H42F6O10S.C29H38F6O5S.C20H26F6O5S.C18H20F6O9S.C16H18F6O7S.C15H14F6O10S.C14H16F6O7S.C9H6F6O6S.C6H6F6O5S/c1-17(6-9-25(42)47-12-4-5-26(43)48-30(31(33,34)35,32(36,37)38)16-49(44,45)46)20-7-8-21-27-22(15-24(41)29(20,21)3)28(2)11-10-19(39)13-18(28)14-23(27)40;30-28(31,32)27(29(33,34)35,18-41(37,38)39)40-26(36)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)17(27)31-18(19(21,22)23,20(24,25)26)9-32(28,29)30;1-15(2,3)14(27)32-11-7-4-6-8(12(25)31-10(6)11)9(7)13(26)33-16(17(19,20)21,18(22,23)24)5-34(28,29)30;17-15(18,19)14(16(20,21)22,7-30(25,26)27)29-11(24)12-2-9-1-10(3-12)5-13(4-9,6-12)28-8-23;16-14(17,18)13(15(19,20)21,4-32(25,26)27)31-8(23)2-1-7(22)29-10-6-3-5-9(28-6)11(10)30-12(5)24;1-9(2)10(3)4-5-11(9,26-7(10)21)8(22)27-12(13(15,16)17,14(18,19)20)6-28(23,24)25;10-8(11,12)7(9(13,14)15,4-22(17,18)19)21-6(16)5-2-1-3-20-5;1-3(13)17-4(5(7,8)9,6(10,11)12)2-18(14,15)16/h17-18,20-22,27H,4-16H2,1-3H3,(H,44,45,46);16-17,19-21H,1-15,18H2,(H,37,38,39);7-8,10-12H,9H2,1-6H3,(H,28,29,30);6-11H,4-5H2,1-3H3,(H,28,29,30);8-10H,1-7H2,(H,25,26,27);5-6,9-11H,1-4H2,(H,25,26,27);4-6H2,1-3H3,(H,23,24,25);1-3H,4H2,(H,17,18,19);2H2,1H3,(H,14,15,16)/p-9
InChIKeyUYIYJDLEZQMIQN-UHFFFAOYSA-E
XLogP28.64
TPSA1009.18 Ų
H-Bond Donors
H-Bond Acceptors64
Rotatable Bonds54
Heavy Atoms286
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004426.60
LogP ≤ 528.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1064

Analyze 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?
The IUPAC name of 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate (CID 161227836) is 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate is CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)c1cc(C(C)C)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C(C)C)c1.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC12CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(OC1=O)C2(C)C.O=C(CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)OC1C2CC3C(=O)OC1C3O2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccco1.O=COC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?
The InChIKey is UYIYJDLEZQMIQN-UHFFFAOYSA-E. The full InChI is InChI=1S/C32H42F6O10S.C29H38F6O5S.C20H26F6O5S.C18H20F6O9S.C16H18F6O7S.C15H14F6O10S.C14H16F6O7S.C9H6F6O6S.C6H6F6O5S/c1-17(6-9-25(42)47-12-4-5-26(43)48-30(31(33,34)35,32(36,37)38)16-49(44,45)46)20-7-8-21-27-22(15-24(41)29(20,21)3)28(2)11-10-19(39)13-18(28)14-23(27)40;30-28(31,32)27(29(33,34)35,18-41(37,38)39)40-26(36)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)17(27)31-18(19(21,22)23,20(24,25)26)9-32(28,29)30;1-15(2,3)14(27)32-11-7-4-6-8(12(25)31-10(6)11)9(7)13(26)33-16(17(19,20)21,18(22,23)24)5-34(28,29)30;17-15(18,19)14(16(20,21)22,7-30(25,26)27)29-11(24)12-2-9-1-10(3-12)5-13(4-9,6-12)28-8-23;16-14(17,18)13(15(19,20)21,4-32(25,26)27)31-8(23)2-1-7(22)29-10-6-3-5-9(28-6)11(10)30-12(5)24;1-9(2)10(3)4-5-11(9,26-7(10)21)8(22)27-12(13(15,16)17,14(18,19)20)6-28(23,24)25;10-8(11,12)7(9(13,14)15,4-22(17,18)19)21-6(16)5-2-1-3-20-5;1-3(13)17-4(5(7,8)9,6(10,11)12)2-18(14,15)16/h17-18,20-22,27H,4-16H2,1-3H3,(H,44,45,46);16-17,19-21H,1-15,18H2,(H,37,38,39);7-8,10-12H,9H2,1-6H3,(H,28,29,30);6-11H,4-5H2,1-3H3,(H,28,29,30);8-10H,1-7H2,(H,25,26,27);5-6,9-11H,1-4H2,(H,25,26,27);4-6H2,1-3H3,(H,23,24,25);1-3H,4H2,(H,17,18,19);2H2,1H3,(H,14,15,16)/p-9.
What are the key properties of 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate?
2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate has a molecular weight of 4426.60 g/mol, XLogP of 28.64, 54 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(furan-2-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-oxo-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tricyclohexylbenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 161227836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).