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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

C137H154F26N10O31S14 — CID 160745103

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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (PubChem CID 160745103) has the molecular formula C137H154F26N10O31S14 and a molecular weight of 3379.66 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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
• PubChem CID: 160745103
• Molecular Formula: C137H154F26N10O31S14
• Molecular Weight: 3379.66 g/mol
• Exact Mass: 3376.65
• 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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
• SMILES: CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)CN1CCOCC1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=C(CN1CCCCC1)OCC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CN1CCOCC1)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(CCN1CCOCC1)NCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
• InChI: InChI=1S/C35H43N2O4S.C27H31N2O2S.C26H31N2O3S2.C26H28NO3S.C12H17F6NO5S2.C4F10NO4S2.C4H3F6O6S3.C3H2F4NO4S2/c38-34(25-36-21-9-3-10-22-36)40-27-30(28-41-35(39)26-37-23-11-4-12-24-37)29-17-19-33(20-18-29)42(31-13-5-1-6-14-31)32-15-7-2-8-16-32;1-28(27(30)22-29-18-20-31-21-19-29)17-16-23-12-14-26(15-13-23)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25;29-33(30,22-19-28-17-20-31-21-18-28)27-16-15-23-11-13-26(14-12-23)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25;28-26(21-27-16-19-29-20-17-27)30-18-15-22-11-13-25(14-12-22)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24;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;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h1-2,5-8,13-20,30H,3-4,9-12,21-28H2;2-15H,16-22H2,1H3;1-14,27H,15-22H2;1-14H,15-21H2;8-9H,1-7H2,(H,22,23,24);;1H3;1H2/q4*+1;;3*-1/p-1
• InChIKey: RWCCVRVGKZDTRR-UHFFFAOYSA-M
• XLogP: 22.95
• TPSA: 551.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 50
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3379.66
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

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': '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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (CID 160745103) 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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(=O)CN1CCOCC1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.O=C(CN1CCCCC1)OCC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CN1CCOCC1)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(CCN1CCOCC1)NCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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.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;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?

The InChIKey is RWCCVRVGKZDTRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H43N2O4S.C27H31N2O2S.C26H31N2O3S2.C26H28NO3S.C12H17F6NO5S2.C4F10NO4S2.C4H3F6O6S3.C3H2F4NO4S2/c38-34(25-36-21-9-3-10-22-36)40-27-30(28-41-35(39)26-37-23-11-4-12-24-37)29-17-19-33(20-18-29)42(31-13-5-1-6-14-31)32-15-7-2-8-16-32;1-28(27(30)22-29-18-20-31-21-19-29)17-16-23-12-14-26(15-13-23)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25;29-33(30,22-19-28-17-20-31-21-18-28)27-16-15-23-11-13-26(14-12-23)32(24-7-3-1-4-8-24)25-9-5-2-6-10-25;28-26(21-27-16-19-29-20-17-27)30-18-15-22-11-13-25(14-12-22)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24;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;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h1-2,5-8,13-20,30H,3-4,9-12,21-28H2;2-15H,16-22H2,1H3;1-14,27H,15-22H2;1-14H,15-21H2;8-9H,1-7H2,(H,22,23,24);;1H3;1H2/q4*+1;;3*-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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane has a molecular weight of 3379.66 g/mol, XLogP of 22.95, 50 rotatable bonds, 1 hydrogen bond donors, and 36 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-[1,3-bis[(2-piperidin-1-ylacetyl)oxy]propan-2-yl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-morpholin-4-ylacetyl)amino]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is sourced from PubChem (CID 160745103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).