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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate

C134H153F25N6O29S10 — CID 161478420

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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate

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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate (PubChem CID 161478420) has the molecular formula C134H153F25N6O29S10 and a molecular weight of 3107.33 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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate.

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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate
• PubChem CID: 161478420
• Molecular Formula: C134H153F25N6O29S10
• Molecular Weight: 3107.33 g/mol
• Exact Mass: 3104.75
• 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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate
• SMILES: CC(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)N(C)C1CCOC1=O.CCOC(=O)CN(C)CC(=O)OC(C)c1ccc([S+]2CCCC2)c2ccccc12.CN(CC(=O)OCCc1ccc([S+]2CCCC2)c2ccccc12)C1CCOC1=O.CN(CC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.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/C26H28NO2S.C25H24NO3S.C23H28NO4S.C23H30NO4S.2C12H17F6NO5S2.C9H12F4O3S.C4HF9O3S/c1-20(27(2)25-17-18-29-26(25)28)19-21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-26(23-16-17-29-25(23)28)18-24(27)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-24(20-11-13-28-23(20)26)16-22(25)27-12-10-17-8-9-21(29-14-4-5-15-29)19-7-3-2-6-18(17)19;1-4-27-22(25)15-24(3)16-23(26)28-17(2)18-11-12-21(29-13-7-8-14-29)20-10-6-5-9-19(18)20;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/h3-16,20,25H,17-19H2,1-2H3;2-15,23H,16-18H2,1H3;2-3,6-9,20H,4-5,10-16H2,1H3;5-6,9-12,17H,4,7-8,13-16H2,1-3H3;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: WEAIZTBCFNUXBY-UHFFFAOYSA-J
• XLogP: 24.37
• TPSA: 491.39 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3107.33
LogP ≤ 5	24.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate?

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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate (CID 161478420) 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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate.

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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate?

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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate is CC(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)N(C)C1CCOC1=O.CCOC(=O)CN(C)CC(=O)OC(C)c1ccc([S+]2CCCC2)c2ccccc12.CN(CC(=O)OCCc1ccc([S+]2CCCC2)c2ccccc12)C1CCOC1=O.CN(CC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate?

The InChIKey is WEAIZTBCFNUXBY-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H28NO2S.C25H24NO3S.C23H28NO4S.C23H30NO4S.2C12H17F6NO5S2.C9H12F4O3S.C4HF9O3S/c1-20(27(2)25-17-18-29-26(25)28)19-21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-26(23-16-17-29-25(23)28)18-24(27)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-24(20-11-13-28-23(20)26)16-22(25)27-12-10-17-8-9-21(29-14-4-5-15-29)19-7-3-2-6-18(17)19;1-4-27-22(25)15-24(3)16-23(26)28-17(2)18-11-12-21(29-13-7-8-14-29)20-10-6-5-9-19(18)20;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/h3-16,20,25H,17-19H2,1-2H3;2-15,23H,16-18H2,1H3;2-3,6-9,20H,4-5,10-16H2,1H3;5-6,9-12,17H,4,7-8,13-16H2,1-3H3;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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate?

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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate has a molecular weight of 3107.33 g/mol, XLogP of 24.37, 45 rotatable bonds, 0 hydrogen bond donors, and 33 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;ethyl 2-[methyl-[2-oxo-2-[1-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethoxy]ethyl]amino]acetate;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxooxolan-3-yl)amino]acetate is sourced from PubChem (CID 161478420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).