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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C144H158F25N7O30S10 — CID 157101532

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 157101532) has the molecular formula C144H158F25N7O30S10 and a molecular weight of 3262.49 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 157101532
• Molecular Formula: C144H158F25N7O30S10
• Molecular Weight: 3262.49 g/mol
• Exact Mass: 3259.79
• 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CC(OC(=O)CN(C)CC#N)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CCCOC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CN(CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.O=C(CN1CCOCC1)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
• InChI: InChI=1S/C31H38NO5S.C26H26NO4S.C25H25N2O2S.C25H26NO3S.2C12H17F6NO5S2.C9H12F4O3S.C4HF9O3S/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;1-27(24-16-17-30-26(24)29)18-25(28)31-19-20-12-14-23(15-13-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-20(29-25(28)19-27(2)18-17-26)21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;27-25(19-26-15-17-28-18-16-26)29-20-21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23;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;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-11,13-20,25H,4-5,12,21-24H2,1-3H3;2-15,24H,16-19H2,1H3;3-16,20H,18-19H2,1-2H3;1-14H,15-20H2;2*8-9H,1-7H2,(H,22,23,24);5-7H,1-4H2,(H,14,15,16);(H,14,15,16)/q4*+1;;;;/p-4
• InChIKey: AFUWWDAGXQVSBY-UHFFFAOYSA-J
• XLogP: 27.29
• TPSA: 516.57 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 54
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3262.49
LogP ≤ 5	27.29
H-Bond Donors ≤ 5	0
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 157101532) 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(OC(=O)CN(C)CC#N)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CCCOC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)CC(=O)OCC.CN(CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.O=C(CN1CCOCC1)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is AFUWWDAGXQVSBY-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H38NO5S.C26H26NO4S.C25H25N2O2S.C25H26NO3S.2C12H17F6NO5S2.C9H12F4O3S.C4HF9O3S/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;1-27(24-16-17-30-26(24)29)18-25(28)31-19-20-12-14-23(15-13-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-20(29-25(28)19-27(2)18-17-26)21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;27-25(19-26-15-17-28-18-16-26)29-20-21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23;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;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-11,13-20,25H,4-5,12,21-24H2,1-3H3;2-15,24H,16-19H2,1H3;3-16,20H,18-19H2,1-2H3;1-14H,15-20H2;2*8-9H,1-7H2,(H,22,23,24);5-7H,1-4H2,(H,14,15,16);(H,14,15,16)/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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 3262.49 g/mol, XLogP of 27.29, 54 rotatable bonds, 0 hydrogen bond donors, and 35 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-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[3-[bis(2-ethoxy-2-oxoethyl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 157101532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).