C147H197O26S6-5 — CID 157070199
4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate (PubChem CID 157070199) has the molecular formula C147H197O26S6-5 and a molecular weight of 2572.57 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate.
| Compound Name | 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate |
|---|---|
| PubChem CID | 157070199 |
| Molecular Formula | C147H197O26S6-5 |
| Molecular Weight | 2572.57 g/mol |
| Exact Mass | 2570.24 |
| IUPAC Name | 4-(4-tert-butylbenzoyl)oxy-2,6-di(propan-2-yl)benzenesulfonate;4-(4-cyclohexylbenzoyl)oxy-2,5-di(propan-2-yl)benzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate;2,6-di(propan-2-yl)-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate |
| SMILES | CC(C)c1cc(OC(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OC(=O)c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1ccc(C2CCCCC2)cc1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C |
| InChI | InChI=1S/C37H52O5S.C36H52O6S2.C26H36O5S.C25H32O5S.C23H30O5S/c1-24(2)31-22-30(23-32(25(3)4)36(31)43(39,40)41)42-37(38)35-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(35)28-18-12-7-13-19-28;1-24(2)31-22-30(23-32(25(3)4)35(31)43(37,38)39)42-44(40,41)36-33(27-16-10-6-11-17-27)20-29(26-14-8-5-9-15-26)21-34(36)28-18-12-7-13-19-28;1-14(2)19-11-21(16(5)6)25(22(12-19)17(7)8)26(27)31-23-13-20(15(3)4)24(10-18(23)9)32(28,29)30;1-16(2)21-15-24(31(27,28)29)22(17(3)4)14-23(21)30-25(26)20-12-10-19(11-13-20)18-8-6-5-7-9-18;1-14(2)19-12-18(13-20(15(3)4)21(19)29(25,26)27)28-22(24)16-8-10-17(11-9-16)23(5,6)7/h20-28H,5-19H2,1-4H3,(H,39,40,41);20-28H,5-19H2,1-4H3,(H,37,38,39);10-17H,1-9H3,(H,28,29,30);10-18H,5-9H2,1-4H3,(H,27,28,29);8-15H,1-7H3,(H,25,26,27)/p-5 |
| InChIKey | ACILKIFPEVZWEM-UHFFFAOYSA-I |
| XLogP | 38.02 |
| TPSA | 434.57 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 179 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2572.57 |
| LogP ≤ 5 | 38.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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