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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C146H161F16N7O32S10 — CID 159807867

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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 159807867) has the molecular formula C146H161F16N7O32S10 and a molecular weight of 3150.55 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;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• PubChem CID: 159807867
• Molecular Formula: C146H161F16N7O32S10
• Molecular Weight: 3150.55 g/mol
• Exact Mass: 3147.81
• 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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• SMILES: CC(COC(=O)C(C)N(C)C1CCOC1=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)CN(C)C1CCOC1=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(C)C(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CC#N)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.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/C29H32NO4S.C28H30NO4S.C28H32NO4S.C25H25N2O2S.C12H17F6NO5S2.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-21(20-34-28(31)22(2)30(3)27-18-19-33-29(27)32)23-14-16-26(17-15-23)35(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-21(20-33-27(30)19-29(2)26-17-18-32-28(26)31)22-13-15-25(16-14-22)34(23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-4-32-27(30)21-29(3)22(2)28(31)33-20-19-23-15-17-26(18-16-23)34(24-11-7-5-8-12-24)25-13-9-6-10-14-25;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h4-17,21-22,27H,18-20H2,1-3H3;3-16,21,26H,17-20H2,1-2H3;5-18,22H,4,19-21H2,1-3H3;2-15H,16,18-20H2,1H3;8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);1H2/q4*+1;;;;-1/p-3
• InChIKey: NKQBJEPVVBSGQY-UHFFFAOYSA-K
• XLogP: 24.28
• TPSA: 555.58 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 49
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3150.55
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

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': 'cyanamide', '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 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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 159807867) 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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CC(COC(=O)C(C)N(C)C1CCOC1=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)CN(C)C1CCOC1=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(C)C(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(CC#N)CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The InChIKey is NKQBJEPVVBSGQY-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H32NO4S.C28H30NO4S.C28H32NO4S.C25H25N2O2S.C12H17F6NO5S2.C12H14F2O6S.C9H12F4O3S.C3H2F4NO4S2/c1-21(20-34-28(31)22(2)30(3)27-18-19-33-29(27)32)23-14-16-26(17-15-23)35(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-21(20-33-27(30)19-29(2)26-17-18-32-28(26)31)22-13-15-25(16-14-22)34(23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-4-32-27(30)21-29(3)22(2)28(31)33-20-19-23-15-17-26(18-16-23)34(24-11-7-5-8-12-24)25-13-9-6-10-14-25;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;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h4-17,21-22,27H,18-20H2,1-3H3;3-16,21,26H,17-20H2,1-2H3;5-18,22H,4,19-21H2,1-3H3;2-15H,16,18-20H2,1H3;8-9H,1-7H2,(H,22,23,24);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 3150.55 g/mol, XLogP of 24.28, 49 rotatable bonds, 0 hydrogen bond donors, and 37 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-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 159807867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).