C113H124F24N2O28S11 — CID 157172007
[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium (PubChem CID 157172007) has the molecular formula C113H124F24N2O28S11 and a molecular weight of 2766.91 g/mol. Its IUPAC name is [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium.
| Compound Name | [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium |
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| PubChem CID | 157172007 |
| Molecular Formula | C113H124F24N2O28S11 |
| Molecular Weight | 2766.91 g/mol |
| Exact Mass | 2764.49 |
| IUPAC Name | [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium |
| SMILES | C.C.C.C.C.C.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C19H19F9NO11S3.2C19H17S.C18H20F6O10S2.C18H15S.C14H13F9NO7S3.6CH4/c1-4-15(2,3)14(31)39-10-9-38-13(30)11-5-7-12(8-6-11)40-43(36,37)18(24,25)16(20,21)17(22,23)41(32,33)29-42(34,35)19(26,27)28;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-15(2,3)14(26)33-10-9-32-13(25)11-5-7-12(8-6-11)34-36(30,31)18(23,24)16(19,20)17(21,22)35(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;;;;;;/h5-8H,4,9-10H2,1-3H3;2*2-15H,1H3;5-8H,4,9-10H2,1-3H3,(H,27,28,29);1-15H;4-8H,3H2,1-2H3;6*1H4/q-1;2*+1;;+1;-1;;;;;;/p-1 |
| InChIKey | ANOPVGOLIINIET-UHFFFAOYSA-M |
| XLogP | 29.87 |
| TPSA | 457.27 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 178 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2766.91 |
| LogP ≤ 5 | 29.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
| 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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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