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-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C132H138F23N7O27S10 — CID 158338270

About 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-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

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-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 158338270) has the molecular formula C132H138F23N7O27S10 and a molecular weight of 3012.20 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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• PubChem CID: 158338270
• Molecular Formula: C132H138F23N7O27S10
• Molecular Weight: 3012.20 g/mol
• Exact Mass: 3009.65
• 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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• SMILES: CC(OC(=O)CN(C)CC#N)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.CN(CCCOCCc1ccc([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)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
• InChI: InChI=1S/C28H32NO3S.C26H26NO4S.C25H25N2O2S.C25H26NO3S.C12H17F6NO5S2.C9H12F4O3S.C4HF9O3S.C3H2F4NO4S2/c1-29(27-18-22-32-28(27)30)19-8-20-31-21-17-23-13-15-26(16-14-23)33(24-9-4-2-5-10-24)25-11-6-3-7-12-25;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;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;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2-7,9-16,27H,8,17-22H2,1H3;2-15,24H,16-19H2,1H3;3-16,20H,18-19H2,1-2H3;1-14H,15-20H2;8-9H,1-7H2,(H,22,23,24);5-7H,1-4H2,(H,14,15,16);(H,14,15,16);1H2/q4*+1;;;;-1/p-3
• InChIKey: GQVUMZYMTQBYTR-UHFFFAOYSA-K
• XLogP: 24.66
• TPSA: 478.07 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 45
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3012.20
LogP ≤ 5	24.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

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 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-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 158338270) is 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-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CC(OC(=O)CN(C)CC#N)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CC(=O)OCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.CN(CCCOCCc1ccc([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)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.

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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The InChIKey is GQVUMZYMTQBYTR-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H32NO3S.C26H26NO4S.C25H25N2O2S.C25H26NO3S.C12H17F6NO5S2.C9H12F4O3S.C4HF9O3S.C3H2F4NO4S2/c1-29(27-18-22-32-28(27)30)19-8-20-31-21-17-23-13-15-26(16-14-23)33(24-9-4-2-5-10-24)25-11-6-3-7-12-25;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;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;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h2-7,9-16,27H,8,17-22H2,1H3;2-15,24H,16-19H2,1H3;3-16,20H,18-19H2,1-2H3;1-14H,15-20H2;8-9H,1-7H2,(H,22,23,24);5-7H,1-4H2,(H,14,15,16);(H,14,15,16);1H2/q4*+1;;;;-1/p-3.

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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

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-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 3012.20 g/mol, XLogP of 24.66, 45 rotatable bonds, 0 hydrogen bond donors, and 32 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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[(2-morpholin-4-ylacetyl)oxymethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 158338270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).