bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium

C162H193F19N6O35S10 — CID 159395797

About bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium

bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium (PubChem CID 159395797) has the molecular formula C162H193F19N6O35S10 and a molecular weight of 3465.96 g/mol. Its IUPAC name is bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium
• PubChem CID: 159395797
• Molecular Formula: C162H193F19N6O35S10
• Molecular Weight: 3465.96 g/mol
• Exact Mass: 3463.04
• IUPAC Name: bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium
• SMILES: CCOC(=O)CN(CCCOC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CCOC(=O)CN(CCCOCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CN(C)CCCOCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(=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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C31H38NO5S.C30H36NO5S.C27H30NO3S.C24H28NOS.C14H17F5O5S.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;1-20-5-12-23(13-6-20)32(24-14-7-21(2)8-15-24)25-16-9-22(10-17-25)11-18-26(29)31-27(30)19-28(3)4;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;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;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;5-10,12-19H,3-4,11,20-24H2,1-2H3;5-10,12-17H,11,18-19H2,1-4H3;3-8,10-17H,9,18-20H2,1-2H3;7-10H,1-6H2,(H,21,22,23);2*8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19)/q4*+1;;;;/p-4
• InChIKey: LMRTYTVHMACXME-UHFFFAOYSA-J
• XLogP: 29.03
• TPSA: 562.45 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 64
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3465.96
LogP ≤ 5	29.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium?

The IUPAC name of bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium (CID 159395797) is bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium.

What is the SMILES notation for bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium?

The canonical SMILES for bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium is CCOC(=O)CN(CCCOC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CCOC(=O)CN(CCCOCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CN(C)CCCOCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(=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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

What is the InChIKey of bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium?

The InChIKey is LMRTYTVHMACXME-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H38NO5S.C30H36NO5S.C27H30NO3S.C24H28NOS.C14H17F5O5S.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;1-20-5-12-23(13-6-20)32(24-14-7-21(2)8-15-24)25-16-9-22(10-17-25)11-18-26(29)31-27(30)19-28(3)4;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;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;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;5-10,12-19H,3-4,11,20-24H2,1-2H3;5-10,12-17H,11,18-19H2,1-4H3;3-8,10-17H,9,18-20H2,1-2H3;7-10H,1-6H2,(H,21,22,23);2*8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19)/q4*+1;;;;/p-4.

What are the key properties of bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium?

bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium has a molecular weight of 3465.96 g/mol, XLogP of 29.03, 64 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxymethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[3-[2-(dimethylamino)acetyl]oxy-3-oxopropyl]phenyl]-bis(4-methylphenyl)sulfanium;[4-[3-(dimethylamino)propoxymethyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 159395797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).