tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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

C152H174F27N7O35S11 — CID 161152828

About tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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

tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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 161152828) has the molecular formula C152H174F27N7O35S11 and a molecular weight of 3524.76 g/mol. Its IUPAC name is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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: tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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: 161152828
• Molecular Formula: C152H174F27N7O35S11
• Molecular Weight: 3524.76 g/mol
• Exact Mass: 3521.85
• IUPAC Name: tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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: 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(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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C31H38NO5S.C30H36NO5S.C26H26NO4S.C25H26NO3S.3C12H17F6NO5S2.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;1-3-35-29(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;1-27(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;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;3*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(6,3(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;5-10,12-19H,3-4,11,20-24H2,1-2H3;2-15,24H,16-19H2,1H3;1-14H,15-20H2;3*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q4*+1;;;;/p-4
• InChIKey: UOXGIVUKQBGREW-UHFFFAOYSA-J
• XLogP: 27.57
• TPSA: 565.69 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 63
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3524.76
LogP ≤ 5	27.57
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': '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 tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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 tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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 161152828) is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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 tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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 tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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 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(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)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.

What is the InChIKey of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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 UOXGIVUKQBGREW-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H38NO5S.C30H36NO5S.C26H26NO4S.C25H26NO3S.3C12H17F6NO5S2.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;1-3-35-29(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;1-27(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;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;3*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(6,3(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;5-10,12-19H,3-4,11,20-24H2,1-2H3;2-15,24H,16-19H2,1H3;1-14H,15-20H2;3*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q4*+1;;;;/p-4.

What are the key properties of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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?

tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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 3524.76 g/mol, XLogP of 27.57, 63 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-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;[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 161152828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).