C143H103F22I9O26S10 — CID 159525317
(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium) (PubChem CID 159525317) has the molecular formula C143H103F22I9O26S10 and a molecular weight of 4118.13 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium).
| Compound Name | (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium) |
|---|---|
| PubChem CID | 159525317 |
| Molecular Formula | C143H103F22I9O26S10 |
| Molecular Weight | 4118.13 g/mol |
| Exact Mass | 4115.50 |
| IUPAC Name | (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-iodobenzoyl)oxyethanesulfonate;1,1,3,3,3-pentafluoro-2-(2-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-iodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;tris(triphenylsulfanium) |
| SMILES | CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1c(I)cc(I)cc1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1O.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C22H23S.C18H13S.3C18H15S.2C10H4F5I3O5S.C10H6F5IO6S.C10H6F5IO5S.C9H7F2IO5S/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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)6-4(17)1-3(16)2-5(6)18;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18;11-9(12,13)8(10(14,15)23(19,20)21)22-7(18)5-2-1-4(16)3-6(5)17;11-9(12,13)8(10(14,15)22(18,19)20)21-7(17)5-1-3-6(16)4-2-5;10-9(11,18(14,15)16)5-17-8(13)6-1-3-7(12)4-2-6/h4-17H,1-3H3;1-13H;3*1-15H;2*1-2,8H,(H,20,21,22);1-3,8,17H,(H,19,20,21);1-4,8H,(H,18,19,20);1-4H,5H2,(H,14,15,16)/q5*+1;;;;;/p-5 |
| InChIKey | MCHSILMZKYCKSG-UHFFFAOYSA-I |
| XLogP | 39.93 |
| TPSA | 437.73 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 210 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4118.13 |
| LogP ≤ 5 | 39.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', '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': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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