3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

C99H102F22N6O25S10 — CID 165020089

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (PubChem CID 165020089) has the molecular formula C99H102F22N6O25S10 and a molecular weight of 2514.55 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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
• PubChem CID: 165020089
• Molecular Formula: C99H102F22N6O25S10
• Molecular Weight: 2514.55 g/mol
• Exact Mass: 2512.38
• 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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
• SMILES: CCOC(=O)CN(C)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CC#N)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(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
• InChI: InChI=1S/C27H28NO4S.C27H30NO4S.C25H25N2O2S.C12H17F6NO5S2.C4F10NO4S2.C4H3F6O6S3/c1-28(25-17-19-32-27(25)30)20-26(29)31-18-16-21-12-14-24(15-13-21)33(22-8-4-2-5-9-22)23-10-6-3-7-11-23;1-3-31-26(29)20-28(2)21-27(30)32-19-18-22-14-16-25(17-15-22)33(23-10-6-4-7-11-23)24-12-8-5-9-13-24;1-27(18-17-26)20-25(28)29-19-16-21-12-14-24(15-13-21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23;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(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h2-15,25H,16-20H2,1H3;4-17H,3,18-21H2,1-2H3;2-15H,16,18-20H2,1H3;8-9H,1-7H2,(H,22,23,24);;1H3/q3*+1;;2*-1/p-1
• InChIKey: LAKSOWIXLLXVSZ-UHFFFAOYSA-M
• XLogP: 17.67
• TPSA: 444.39 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.55
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (CID 165020089) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is CCOC(=O)CN(C)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CC#N)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(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.

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

The InChIKey is LAKSOWIXLLXVSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28NO4S.C27H30NO4S.C25H25N2O2S.C12H17F6NO5S2.C4F10NO4S2.C4H3F6O6S3/c1-28(25-17-19-32-27(25)30)20-26(29)31-18-16-21-12-14-24(15-13-21)33(22-8-4-2-5-9-22)23-10-6-3-7-11-23;1-3-31-26(29)20-28(2)21-27(30)32-19-18-22-14-16-25(17-15-22)33(23-10-6-4-7-11-23)24-12-8-5-9-13-24;1-27(18-17-26)20-25(28)29-19-16-21-12-14-24(15-13-21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23;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(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h2-15,25H,16-20H2,1H3;4-17H,3,18-21H2,1-2H3;2-15H,16,18-20H2,1H3;8-9H,1-7H2,(H,22,23,24);;1H3/q3*+1;;2*-1/p-1.

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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane has a molecular weight of 2514.55 g/mol, XLogP of 17.67, 41 rotatable bonds, 0 hydrogen bond donors, and 29 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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is sourced from PubChem (CID 165020089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).