2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium)

C188H196F15IO36S12 — CID 159031985

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium) (PubChem CID 159031985) has the molecular formula C188H196F15IO36S12 and a molecular weight of 3828.28 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium)
• PubChem CID: 159031985
• Molecular Formula: C188H196F15IO36S12
• Molecular Weight: 3828.28 g/mol
• Exact Mass: 3824.90
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium)
• SMILES: CC(C)(C)c1cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(C)(C)C)c1.COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C[C@H](CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=S(=O)([O-])C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H39F3O8S.C21H21OS.C18H13S.3C18H15S.C17H24F2O5S.C15H21F3O6S.C13H18F2O5S.C12H10I.C9H10F2O8S2.CHF3O3S/c1-15(4-7-24(35)39-11-9-22(29)28(30,31)40(36,37)38)18-5-6-19-25-20(14-23(34)27(18,19)3)26(2)10-8-17(32)12-16(26)13-21(25)33;1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)12-7-11(8-13(9-12)16(4,5)6)14(20)24-10-17(18,19)25(21,22)23;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6;2-1(3,4)8(5,6)7/h15-16,18-20,22,25H,4-14H2,1-3H3,(H,36,37,38);4-15H,1-3H3;1-13H;3*1-15H;7-9H,10H2,1-6H3,(H,21,22,23);9-11,20H,1-8H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19);1-10H;3-7H,1-2H2,(H,15,16,17);(H,5,6,7)/q;5*+1;;;;+1;;/p-6/t15-,16+,18-,19+,20+,22?,25+,26+,27-;;;;;;;;;;;/m1.........../s1
• InChIKey: JUZPSWWFNYGYSY-GDQODMGXSA-H
• XLogP: 36.11
• TPSA: 598.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 42
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3828.28
LogP ≤ 5	36.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium) (CID 159031985) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium) is CC(C)(C)c1cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(C)(C)C)c1.COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.C[C@H](CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=S(=O)([O-])C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium)?

The InChIKey is JUZPSWWFNYGYSY-GDQODMGXSA-H. The full InChI is InChI=1S/C28H39F3O8S.C21H21OS.C18H13S.3C18H15S.C17H24F2O5S.C15H21F3O6S.C13H18F2O5S.C12H10I.C9H10F2O8S2.CHF3O3S/c1-15(4-7-24(35)39-11-9-22(29)28(30,31)40(36,37)38)18-5-6-19-25-20(14-23(34)27(18,19)3)26(2)10-8-17(32)12-16(26)13-21(25)33;1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)12-7-11(8-13(9-12)16(4,5)6)14(20)24-10-17(18,19)25(21,22)23;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6;2-1(3,4)8(5,6)7/h15-16,18-20,22,25H,4-14H2,1-3H3,(H,36,37,38);4-15H,1-3H3;1-13H;3*1-15H;7-9H,10H2,1-6H3,(H,21,22,23);9-11,20H,1-8H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19);1-10H;3-7H,1-2H2,(H,15,16,17);(H,5,6,7)/q;5*+1;;;;+1;;/p-6/t15-,16+,18-,19+,20+,22?,25+,26+,27-;;;;;;;;;;;/m1.........../s1.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium) has a molecular weight of 3828.28 g/mol, XLogP of 36.11, 42 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(3,5-ditert-butylbenzoyl)oxy-1,1-difluoroethanesulfonate;4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;diphenyliodanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;trifluoromethanesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 159031985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).