3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium

C131H165F14NO25S9 — CID 157080837

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium (PubChem CID 157080837) has the molecular formula C131H165F14NO25S9 and a molecular weight of 2708.32 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
• PubChem CID: 157080837
• Molecular Formula: C131H165F14NO25S9
• Molecular Weight: 2708.32 g/mol
• Exact Mass: 2705.89
• 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
• SMILES: CCCCCCCCCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)CCCCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27O2S.C19H17S.C18H15S.C17H25O3S.C16H24F4O3S.C15H26F2O7S.C13H18F2O5S.C12H17F6NO5S2/c1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;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;17-15(18,16(19,20)24(21,22)23)4-2-1-3-14-8-11-5-12(9-14)7-13(6-11)10-14;1-2-3-4-5-6-7-8-9-10-13(18)23-11-12-24-14(19)15(16,17)25(20,21)22;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(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/h4-5,8-11,17H,1-3,6-7,12-16H2;2-15H,1H3;1-15H;5-8,16H,9-12H2,1-4H3;11-13H,1-10H2,(H,21,22,23);2-12H2,1H3,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q4*+1;;;;/p-4
• InChIKey: ADNFBQREBLHMRK-UHFFFAOYSA-J
• XLogP: 28.98
• TPSA: 399.07 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 44
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2708.32
LogP ≤ 5	28.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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_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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium (CID 157080837) 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium is CCCCCCCCCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)CCCCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium?

The InChIKey is ADNFBQREBLHMRK-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H27O2S.C19H17S.C18H15S.C17H25O3S.C16H24F4O3S.C15H26F2O7S.C13H18F2O5S.C12H17F6NO5S2/c1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;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;17-15(18,16(19,20)24(21,22)23)4-2-1-3-14-8-11-5-12(9-14)7-13(6-11)10-14;1-2-3-4-5-6-7-8-9-10-13(18)23-11-12-24-14(19)15(16,17)25(20,21)22;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(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/h4-5,8-11,17H,1-3,6-7,12-16H2;2-15H,1H3;1-15H;5-8,16H,9-12H2,1-4H3;11-13H,1-10H2,(H,21,22,23);2-12H2,1H3,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24)/q4*+1;;;;/p-4.

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium has a molecular weight of 2708.32 g/mol, XLogP of 28.98, 44 rotatable bonds, 0 hydrogen bond donors, and 25 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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;6-(1-adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 157080837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).