C187H237F4O24S11+ — CID 158457843
4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (PubChem CID 158457843) has the molecular formula C187H237F4O24S11+ and a molecular weight of 3297.66 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.
| Compound Name | 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium |
|---|---|
| PubChem CID | 158457843 |
| Molecular Formula | C187H237F4O24S11+ |
| Molecular Weight | 3297.66 g/mol |
| Exact Mass | 3294.42 |
| IUPAC Name | 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium |
| SMILES | C.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C30H39S.C22H23S.C19H17S.C18H14OS.2C18H15S.C12H12F4O5S.C12H16O5S.C10H14O3S.2C9H18O5S.10CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;;;;;;;;;;/h10-21H,1-9H3;4-17H,1-3H3;2-15H,1H3;1-14H;2*1-15H;4H2,1-3H3,(H,18,19,20);5-8H,4H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);2*4-7H2,1-3H3,(H,11,12,13);10*1H4/q3*+1;;2*+1;;;;;;;;;;;;;;;/p-4 |
| InChIKey | HEUHEOQZEHUIEM-UHFFFAOYSA-J |
| XLogP | 48.58 |
| TPSA | 411.43 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 226 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3297.66 |
| LogP ≤ 5 | 48.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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