C125H103F15I3O15S5+5 — CID 165097473
(4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium (PubChem CID 165097473) has the molecular formula C125H103F15I3O15S5+5 and a molecular weight of 2671.20 g/mol. Its IUPAC name is (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium.
| Compound Name | (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium |
|---|---|
| PubChem CID | 165097473 |
| Molecular Formula | C125H103F15I3O15S5+5 |
| Molecular Weight | 2671.20 g/mol |
| Exact Mass | 2669.28 |
| IUPAC Name | (4-acetyl-2-methoxycarbonylphenyl)-diphenylsulfanium;[4-tert-butyl-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;[4-(cyclohexanecarbonyl)-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxyphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(trifluoromethoxy)phenyl]sulfanium;phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium |
| SMILES | CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)c(C(=O)OCC(F)(F)F)c1.COC(=O)c1cc(C(C)=O)ccc1[S+](c1ccccc1)c1ccccc1.COc1ccc([S+](c2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)OCC(F)(F)F)cc1.O=C(OCC(F)(F)F)c1cc(C(=O)C2CCCCC2)ccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)F)c1ccccc1[S+](c1ccccc1)c1ccc(Oc2c(I)cc(I)cc2I)cc1 |
| InChI | InChI=1S/C28H26F3O3S.C27H17F3I3O3S.C25H24F3O2S.C23H17F6O4S.C22H19O3S/c29-28(30,31)19-34-27(33)24-18-21(26(32)20-10-4-1-5-11-20)16-17-25(24)35(22-12-6-2-7-13-22)23-14-8-3-9-15-23;28-27(29,30)16-35-26(34)21-8-4-5-9-24(21)37(19-6-2-1-3-7-19)20-12-10-18(11-13-20)36-25-22(32)14-17(31)15-23(25)33;1-24(2,3)18-14-15-22(21(16-18)23(29)30-17-25(26,27)28)31(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-31-15-6-10-17(11-7-15)34(18-12-8-16(9-13-18)33-23(27,28)29)20-5-3-2-4-19(20)21(30)32-14-22(24,25)26;1-16(23)17-13-14-21(20(15-17)22(24)25-2)26(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-3,6-9,12-18,20H,1,4-5,10-11,19H2;1-15H,16H2;4-16H,17H2,1-3H3;2-13H,14H2,1H3;3-15H,1-2H3/q5*+1 |
| InChIKey | XTCOCOBAUIABGY-UHFFFAOYSA-N |
| XLogP | 34.35 |
| TPSA | 193.33 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 163 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2671.20 |
| LogP ≤ 5 | 34.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|