C155H122F11I9O23S5 — CID 159750344
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (PubChem CID 159750344) has the molecular formula C155H122F11I9O23S5 and a molecular weight of 3864.11 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium).
| Compound Name | (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) |
|---|---|
| PubChem CID | 159750344 |
| Molecular Formula | C155H122F11I9O23S5 |
| Molecular Weight | 3864.11 g/mol |
| Exact Mass | 3861.82 |
| IUPAC Name | (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) |
| SMILES | CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)cc(I)cc1I.O=C(OCC(F)(F)C(=O)[O-])c1cc(I)ccc1F.O=C(OCC(F)(F)C(=O)[O-])c1ccc(I)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C22H23S.C18H14OS.3C18H15S.C16H9F2I3O4.C13H12F2I2O5.C12H10F2I2O5.C10H6F3IO4.C10H7F2IO4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)12-10(20)6-9(19)7-11(12)21;1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;1-11(2,12(13,14)10(19)20)21-9(18)5-3-6(15)8(17)7(16)4-5;11-7-2-1-5(14)3-6(7)8(15)18-4-10(12,13)9(16)17;11-10(12,9(15)16)5-17-8(14)6-1-3-7(13)4-2-6/h4-17H,1-3H3;1-14H;3*1-15H;1-7,13H,(H,23,24);3-5,10,18H,1-2H3,(H,20,21);3-4,17H,1-2H3,(H,19,20);1-3H,4H2,(H,16,17);1-4H,5H2,(H,15,16)/q+1;;3*+1;;;;;/p-4 |
| InChIKey | NDONDJFUSSMTRE-UHFFFAOYSA-J |
| XLogP | 34.59 |
| TPSA | 392.84 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 203 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3864.11 |
| LogP ≤ 5 | 34.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 23 |
| 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'} |
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