C123H153F10IO22S4 — CID 161104591
bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium (PubChem CID 161104591) has the molecular formula C123H153F10IO22S4 and a molecular weight of 2428.71 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium.
| Compound Name | bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium |
|---|---|
| PubChem CID | 161104591 |
| Molecular Formula | C123H153F10IO22S4 |
| Molecular Weight | 2428.71 g/mol |
| Exact Mass | 2426.86 |
| IUPAC Name | bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium |
| SMILES | CCC(C)c1ccc(C(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCCCCCOc1ccc([I+]c2c(OC)cc(OC)cc2OC)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C23H32IO4.C18H16F4O6S.C18H26O2.C18H15S.C13H14F6O6S2.C13H24O2.2C10H14O/c1-5-6-7-8-9-10-15-28-19-13-11-18(12-14-19)24-23-21(26-3)16-20(25-2)17-22(23)27-4;1-3-9(2)10-4-6-11(7-5-10)28-12(23)8-27-17-13(19)15(21)18(29(24,25)26)16(22)14(17)20;1-4-14(3)15-8-10-16(11-9-15)17(19)20-18(5-2)12-6-7-13-18;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)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9/h11-14,16-17H,5-10,15H2,1-4H3;4-7,9H,3,8H2,1-2H3,(H,24,25,26);8-11,14H,4-7,12-13H2,1-3H3;1-15H;4-8H,3H2,1-2H3,(H,20,21,22);5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3/q+1;;;+1;;;;/p-2 |
| InChIKey | UIWMWOZMUSUYMD-UHFFFAOYSA-L |
| XLogP | 28.86 |
| TPSA | 323.28 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 160 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2428.71 |
| LogP ≤ 5 | 28.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
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