3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium

C94H118F13NO19S7 — CID 160515570

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium (PubChem CID 160515570) has the molecular formula C94H118F13NO19S7 and a molecular weight of 2037.41 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium.

Molecular Properties

• Compound Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
• PubChem CID: 160515570
• Molecular Formula: C94H118F13NO19S7
• Molecular Weight: 2037.41 g/mol
• Exact Mass: 2035.61
• IUPAC Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
• SMILES: CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H29OS.C18H15S.C17H25O3S.C14H17F5O5S.C13H18F2O5S.C12H17F6NO5S2/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h10-13,16H,3-9,14-15H2,1-2H3;1-15H;5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
• InChIKey: QTPJXZLJGOGEQU-UHFFFAOYSA-K
• XLogP: 19.72
• TPSA: 314.18 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2037.41
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?

The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium (CID 160515570) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium.

What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?

The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?

The InChIKey is QTPJXZLJGOGEQU-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H29OS.C18H15S.C17H25O3S.C14H17F5O5S.C13H18F2O5S.C12H17F6NO5S2/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h10-13,16H,3-9,14-15H2,1-2H3;1-15H;5-8,16H,9-12H2,1-4H3;7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3.

What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium has a molecular weight of 2037.41 g/mol, XLogP of 19.72, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium is sourced from PubChem (CID 160515570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).