3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

C126H143F29N2O20S11 — CID 158599571

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 158599571) has the molecular formula C126H143F29N2O20S11 and a molecular weight of 2909.20 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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
• PubChem CID: 158599571
• Molecular Formula: C126H143F29N2O20S11
• Molecular Weight: 2909.20 g/mol
• Exact Mass: 2906.67
• 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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
• SMILES: C.C.CC(C)(C(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[S+]1CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H36F6O6S2.C24H33OS.C18H23OS.C18H13S.C18H15S.C12H17F6NO5S2.C4F10NO4S2.C3HF7O3S.2CH4/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(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;1-23(2,26-9-3-4-10-26)22(25)20-5-7-21(8-6-20)24-14-17-11-18(15-24)13-19(12-17)16-24;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;4-1(5,2(6,7)8)3(9,10)14(11,12)13;;/h16-20H,1-15H2,(H,34,35,36);5-8,17-19H,3-4,9-16H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;1-15H;8-9H,1-7H2,(H,22,23,24);;(H,11,12,13);2*1H4/q;4*+1;;-1;;;/p-3
• InChIKey: HVLSZIIFEKTGRC-UHFFFAOYSA-K
• XLogP: 35.85
• TPSA: 361.03 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2909.20
LogP ≤ 5	35.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (CID 158599571) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is C.C.CC(C)(C(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[S+]1CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc(-[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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?

The InChIKey is HVLSZIIFEKTGRC-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H36F6O6S2.C24H33OS.C18H23OS.C18H13S.C18H15S.C12H17F6NO5S2.C4F10NO4S2.C3HF7O3S.2CH4/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(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;1-23(2,26-9-3-4-10-26)22(25)20-5-7-21(8-6-20)24-14-17-11-18(15-24)13-19(12-17)16-24;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;4-1(5,2(6,7)8)3(9,10)14(11,12)13;;/h16-20H,1-15H2,(H,34,35,36);5-8,17-19H,3-4,9-16H2,1-2H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;1-15H;8-9H,1-7H2,(H,22,23,24);;(H,11,12,13);2*1H4/q;4*+1;;-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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 2909.20 g/mol, XLogP of 35.85, 33 rotatable bonds, 0 hydrogen bond donors, and 20 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;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 158599571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).