3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

C121H136F26N6O26S13 — CID 159415745

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (PubChem CID 159415745) has the molecular formula C121H136F26N6O26S13 and a molecular weight of 3001.25 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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
• PubChem CID: 159415745
• Molecular Formula: C121H136F26N6O26S13
• Molecular Weight: 3001.25 g/mol
• Exact Mass: 2998.55
• 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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
• SMILES: CCOC(=O)CN(C)CCOCCc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCCC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=S)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=C(CN1CCCCC1)OCc1ccc([S+]2CCCC2)cc1.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)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)OCc1ccc2ccccc2c1
• InChI: InChI=1S/C24H26NOS.C23H32NO3S.C23H24NOS2.C18H26NO2S.C13H10F4O4S.C12H17F6NO5S2.C4F10NO4S2.C4H3F6O6S3/c1-25(2)19-9-14-24(26)20-15-17-23(18-16-20)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22;1-3-27-23(25)18-24(2)13-15-26-14-12-19-10-11-22(28-16-6-7-17-28)21-9-5-4-8-20(19)21;1-24(2)17-18-25-23(26)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;20-18(14-19-10-2-1-3-11-19)21-15-16-6-8-17(9-7-16)22-12-4-5-13-22;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;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;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h3-8,10-13,15-18H,9,14,19H2,1-2H3;4-5,8-11H,3,6-7,12-18H2,1-2H3;3-16H,17-18H2,1-2H3;6-9H,1-5,10-15H2;1-7H,8H2,(H,18,19,20);8-9H,1-7H2,(H,22,23,24);;1H3/q4*+1;;;2*-1/p-2
• InChIKey: LPDGFIHCIMSYKB-UHFFFAOYSA-L
• XLogP: 24.95
• TPSA: 446.90 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 47
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3001.25
LogP ≤ 5	24.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (CID 159415745) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is CCOC(=O)CN(C)CCOCCc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCCC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOC(=S)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=C(CN1CCCCC1)OCc1ccc([S+]2CCCC2)cc1.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)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)OCc1ccc2ccccc2c1.

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

The InChIKey is LPDGFIHCIMSYKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H26NOS.C23H32NO3S.C23H24NOS2.C18H26NO2S.C13H10F4O4S.C12H17F6NO5S2.C4F10NO4S2.C4H3F6O6S3/c1-25(2)19-9-14-24(26)20-15-17-23(18-16-20)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22;1-3-27-23(25)18-24(2)13-15-26-14-12-19-10-11-22(28-16-6-7-17-28)21-9-5-4-8-20(19)21;1-24(2)17-18-25-23(26)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21;20-18(14-19-10-2-1-3-11-19)21-15-16-6-8-17(9-7-16)22-12-4-5-13-22;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;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;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h3-8,10-13,15-18H,9,14,19H2,1-2H3;4-5,8-11H,3,6-7,12-18H2,1-2H3;3-16H,17-18H2,1-2H3;6-9H,1-5,10-15H2;1-7H,8H2,(H,18,19,20);8-9H,1-7H2,(H,22,23,24);;1H3/q4*+1;;;2*-1/p-2.

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane has a molecular weight of 3001.25 g/mol, XLogP of 24.95, 47 rotatable bonds, 0 hydrogen bond donors, and 31 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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[4-(dimethylamino)butanoyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxycarbothioyl]phenyl]-diphenylsulfanium;ethyl 2-[methyl-[2-[2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate;[4-(thiolan-1-ium-1-yl)phenyl]methyl 2-piperidin-1-ylacetate;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is sourced from PubChem (CID 159415745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).