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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium

C189H213F16NO26S12 — CID 161078635

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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium

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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium (PubChem CID 161078635) has the molecular formula C189H213F16NO26S12 and a molecular weight of 3603.54 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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium.

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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium
• PubChem CID: 161078635
• Molecular Formula: C189H213F16NO26S12
• Molecular Weight: 3603.54 g/mol
• Exact Mass: 3600.18
• 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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(OC(C(F)(F)F)C(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.O=S(=O)([O-])C(F)(F)S(=O)(=O)Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H38F2O5S2.C24H36O3S.2C21H21O2S.C20H17OS.C18H12F3S.C18H15S.C15H24O3S.C14H17F5O5S.C12H17F6NO5S2/c27-26(28,35(31,32)33)34(29,30)18-25-23(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;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;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;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/h16-17,19-21H,1-15,18H2,(H,31,32,33);16-20H,1-15H2,(H,25,26,27);2*4-15H,1-3H3;1-12,21H,13-14H2;1-12H;1-15H;7-11H,1-6H3,(H,16,17,18);7-10H,1-6H2,(H,21,22,23);8-9H,1-7H2,(H,22,23,24)/q;;5*+1;;;/p-5
• InChIKey: UFPOWTSMSUKMDC-UHFFFAOYSA-I
• XLogP: 48.01
• TPSA: 440.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3603.54
LogP ≤ 5	48.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium?

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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium (CID 161078635) 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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium.

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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium?

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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.O=C(OC(C(F)(F)F)C(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.O=S(=O)([O-])C(F)(F)S(=O)(=O)Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium?

The InChIKey is UFPOWTSMSUKMDC-UHFFFAOYSA-I. The full InChI is InChI=1S/C26H38F2O5S2.C24H36O3S.2C21H21O2S.C20H17OS.C18H12F3S.C18H15S.C15H24O3S.C14H17F5O5S.C12H17F6NO5S2/c27-26(28,35(31,32)33)34(29,30)18-25-23(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;25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;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;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/h16-17,19-21H,1-15,18H2,(H,31,32,33);16-20H,1-15H2,(H,25,26,27);2*4-15H,1-3H3;1-12,21H,13-14H2;1-12H;1-15H;7-11H,1-6H3,(H,16,17,18);7-10H,1-6H2,(H,21,22,23);8-9H,1-7H2,(H,22,23,24)/q;;5*+1;;;/p-5.

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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium?

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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium has a molecular weight of 3603.54 g/mol, XLogP of 48.01, 43 rotatable bonds, 1 hydrogen bond donors, and 26 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)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-[(2,4,6-tricyclohexylphenyl)methylsulfonyl]methanesulfonate;2,4,6-tricyclohexylbenzenesulfonate;triphenylsulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 161078635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).