3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate

C159H184F18N6O33S10 — CID 161117595

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (PubChem CID 161117595) has the molecular formula C159H184F18N6O33S10 and a molecular weight of 3369.86 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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate.

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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
• PubChem CID: 161117595
• Molecular Formula: C159H184F18N6O33S10
• Molecular Weight: 3369.86 g/mol
• Exact Mass: 3366.98
• 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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate
• SMILES: CCN(CC)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCOC(=O)CN(CCCOC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CCOC(=O)CN(CCCOCc1c[c-]c([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CN(C)CCCOCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)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)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)OCc1ccc2ccccc2c1
• InChI: InChI=1S/C31H38NO5S.C30H35NO5S.C25H28NO2S.C24H28NOS.C13H10F4O4S.2C12H17F6NO5S2.C12H14F2O6S/c1-4-35-30(33)23-32(24-31(34)36-5-2)21-12-22-37-25(3)26-17-19-29(20-18-26)38(27-13-8-6-9-14-27)28-15-10-7-11-16-28;1-3-35-29(32)22-31(23-30(33)36-4-2)20-11-21-34-24-25-16-18-28(19-17-25)37(26-12-7-5-8-13-26)27-14-9-6-10-15-27;1-5-26(6-2)25(27)28-24-19(3)17-23(18-20(24)4)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;1-25(2)18-9-19-26-20-21-14-16-24(17-15-21)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;2*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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-11,13-20,25H,4-5,12,21-24H2,1-3H3;5-10,12-18H,3-4,11,20-24H2,1-2H3;7-18H,5-6H2,1-4H3;3-8,10-17H,9,18-20H2,1-2H3;1-7H,8H2,(H,18,19,20);2*8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19)/q+1;;2*+1;;;;/p-3
• InChIKey: UKNDVDZFPHPXAO-UHFFFAOYSA-K
• XLogP: 30.72
• TPSA: 525.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 63
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3369.86
LogP ≤ 5	30.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate (CID 161117595) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate.

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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is CCN(CC)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCOC(=O)CN(CCCOC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CCOC(=O)CN(CCCOCc1c[c-]c([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CN(C)CCCOCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)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)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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

The InChIKey is UKNDVDZFPHPXAO-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H38NO5S.C30H35NO5S.C25H28NO2S.C24H28NOS.C13H10F4O4S.2C12H17F6NO5S2.C12H14F2O6S/c1-4-35-30(33)23-32(24-31(34)36-5-2)21-12-22-37-25(3)26-17-19-29(20-18-26)38(27-13-8-6-9-14-27)28-15-10-7-11-16-28;1-3-35-29(32)22-31(23-30(33)36-4-2)20-11-21-34-24-25-16-18-28(19-17-25)37(26-12-7-5-8-13-26)27-14-9-6-10-15-27;1-5-26(6-2)25(27)28-24-19(3)17-23(18-20(24)4)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;1-25(2)18-9-19-26-20-21-14-16-24(17-15-21)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23;14-12(15,13(16,17)22(18,19)20)21-8-9-5-6-10-3-1-2-4-11(10)7-9;2*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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h6-11,13-20,25H,4-5,12,21-24H2,1-3H3;5-10,12-18H,3-4,11,20-24H2,1-2H3;7-18H,5-6H2,1-4H3;3-8,10-17H,9,18-20H2,1-2H3;1-7H,8H2,(H,18,19,20);2*8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19)/q+1;;2*+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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate has a molecular weight of 3369.86 g/mol, XLogP of 30.72, 63 rotatable bonds, 1 hydrogen bond donors, and 35 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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]benzene-6-id-1-yl]-diphenylsulfanium;[4-(diethylcarbamoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium;1,1,2,2-tetrafluoro-2-(naphthalen-2-ylmethoxy)ethanesulfonate is sourced from PubChem (CID 161117595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).