C209H157F13O16S8+8 — CID 157331384
[4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium (PubChem CID 157331384) has the molecular formula C209H157F13O16S8+8 and a molecular weight of 3428.05 g/mol. Its IUPAC name is [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium.
| Compound Name | [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium |
|---|---|
| PubChem CID | 157331384 |
| Molecular Formula | C209H157F13O16S8+8 |
| Molecular Weight | 3428.05 g/mol |
| Exact Mass | 3424.90 |
| IUPAC Name | [4-(4-tert-butylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,4-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(3,5-difluorobenzoyl)oxyphenyl]-diphenylsulfanium;diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium;[4-(4-fluorobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2,3,4,5,6-pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium |
| SMILES | CC(C)(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(F)c(F)c(F)c(F)c1F.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(F)cc(F)c1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1ccc(F)cc1F |
| InChI | InChI=1S/C29H27O2S.C28H25O2S.C26H18F3O2S.C26H21O2S.C25H14F5O2S.2C25H17F2O2S.C25H18FO2S/c1-29(2,3)23-16-14-22(15-17-23)28(30)31-24-18-20-27(21-19-24)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-21(2)22-13-15-23(16-14-22)28(29)30-24-17-19-27(20-18-24)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26;27-26(28,29)20-13-11-19(12-14-20)25(30)31-21-15-17-24(18-16-21)32(22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-20-12-14-21(15-13-20)26(27)28-22-16-18-25(19-17-22)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24;26-20-19(21(27)23(29)24(30)22(20)28)25(31)32-15-11-13-18(14-12-15)33(16-7-3-1-4-8-16)17-9-5-2-6-10-17;26-18-11-16-23(24(27)17-18)25(28)29-19-12-14-22(15-13-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21;26-19-15-18(16-20(27)17-19)25(28)29-21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23;26-20-13-11-19(12-14-20)25(27)28-21-15-17-24(18-16-21)29(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h4-21H,1-3H3;3-21H,1-2H3;1-18H;2-19H,1H3;1-14H;2*1-17H;1-18H/q8*+1 |
| InChIKey | BFIBLGSHTNIEGQ-UHFFFAOYSA-N |
| XLogP | 53.15 |
| TPSA | 210.40 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 246 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3428.05 |
| LogP ≤ 5 | 53.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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