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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium

C139H168F17N5O26S9 — CID 157341805

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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium (PubChem CID 157341805) has the molecular formula C139H168F17N5O26S9 and a molecular weight of 2936.45 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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium
• PubChem CID: 157341805
• Molecular Formula: C139H168F17N5O26S9
• Molecular Weight: 2936.45 g/mol
• Exact Mass: 2933.92
• 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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium
• SMILES: CC(CCN(C)C)c1ccc([S+]2CCCC2)c2ccccc12.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(COC(=O)OC(=O)CN(C)C)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.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)C1CC2CCC1C2
• InChI: InChI=1S/C28H32NO2S.C26H28NO4S.C20H28NS.C18H24NOS.C14H17F5O5S.C12H17F6NO5S2.C12H14F2O6S.C9H12F4O3S/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-19-5-11-22(12-6-19)32(23-13-7-20(2)8-14-23)24-15-9-21(10-16-24)18-30-26(29)31-25(28)17-27(3)4;1-16(12-13-21(2)3)17-10-11-20(22-14-6-7-15-22)19-9-5-4-8-18(17)19;1-19(2)11-12-20-17-9-10-18(21-13-5-6-14-21)16-8-4-3-7-15(16)17;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;5-16H,17-18H2,1-4H3;4-5,8-11,16H,6-7,12-15H2,1-3H3;3-4,7-10H,5-6,11-14H2,1-2H3;7-10H,1-6H2,(H,21,22,23);8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16)/q4*+1;;;;/p-4
• InChIKey: BGMDRNBTYGRJAC-UHFFFAOYSA-J
• XLogP: 27.29
• TPSA: 436.94 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2936.45
LogP ≤ 5	27.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium (CID 157341805) 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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium is CC(CCN(C)C)c1ccc([S+]2CCCC2)c2ccccc12.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(COC(=O)OC(=O)CN(C)C)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.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)C1CC2CCC1C2.

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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium?

The InChIKey is BGMDRNBTYGRJAC-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H32NO2S.C26H28NO4S.C20H28NS.C18H24NOS.C14H17F5O5S.C12H17F6NO5S2.C12H14F2O6S.C9H12F4O3S/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-19-5-11-22(12-6-19)32(23-13-7-20(2)8-14-23)24-15-9-21(10-16-24)18-30-26(29)31-25(28)17-27(3)4;1-16(12-13-21(2)3)17-10-11-20(22-14-6-7-15-22)19-9-5-4-8-18(17)19;1-19(2)11-12-20-17-9-10-18(21-13-5-6-14-21)16-8-4-3-7-15(16)17;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;5-16H,17-18H2,1-4H3;4-5,8-11,16H,6-7,12-15H2,1-3H3;3-4,7-10H,5-6,11-14H2,1-2H3;7-10H,1-6H2,(H,21,22,23);8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16)/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-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium has a molecular weight of 2936.45 g/mol, XLogP of 27.29, 40 rotatable bonds, 0 hydrogen bond donors, and 30 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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium is sourced from PubChem (CID 157341805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).