C153H185F12O27S6+3 — CID 158176665
(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium (PubChem CID 158176665) has the molecular formula C153H185F12O27S6+3 and a molecular weight of 2876.51 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium.
| Compound Name | (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium |
|---|---|
| PubChem CID | 158176665 |
| Molecular Formula | C153H185F12O27S6+3 |
| Molecular Weight | 2876.51 g/mol |
| Exact Mass | 2874.12 |
| IUPAC Name | (4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;tris(4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid);[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium |
| SMILES | CC(C)(C)OC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1 |
| InChI | InChI=1S/3C28H38F4O8S.C24H25S.C23H23O3S.C22H23S/c3*1-15(4-7-23(36)40-11-10-27(29,30)28(31,32)41(37,38)39)18-5-6-19-24-20(14-22(35)26(18,19)3)25(2)9-8-17(33)12-16(25)13-21(24)34;1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-23(2,3)26-22(24)25-18-14-16-21(17-15-18)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h3*15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39);2-3,6-9,12-20H,1,4-5,10-11H2;4-17H,1-3H3;4-17H,1-3H3/q;;;3*+1/t3*15-,16?,18-,19+,20+,24+,25+,26-;;;/m111.../s1 |
| InChIKey | FYBUQEIBBTYJPU-PAMXARRNSA-N |
| XLogP | 34.12 |
| TPSA | 431.17 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 198 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2876.51 |
| LogP ≤ 5 | 34.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|