C156H205O28S8-5 — CID 165091418
3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;5-methyl-2-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;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;6-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxynaphthalene-2-sulfonate (PubChem CID 165091418) has the molecular formula C156H205O28S8-5 and a molecular weight of 2784.86 g/mol. Its IUPAC name is 3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;5-methyl-2-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;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;6-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxynaphthalene-2-sulfonate.
| Compound Name | 3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;5-methyl-2-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;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;6-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxynaphthalene-2-sulfonate |
|---|---|
| PubChem CID | 165091418 |
| Molecular Formula | C156H205O28S8-5 |
| Molecular Weight | 2784.86 g/mol |
| Exact Mass | 2782.24 |
| IUPAC Name | 3,5-dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonate;5-methyl-2-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;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate;6-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxynaphthalene-2-sulfonate |
| SMILES | CC(C)c1cc(C(C)C)c(C(=O)Oc2c(C3CCCCC3)cc(S(=O)(=O)[O-])cc2C2CCCCC2)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)[O-])ccc3c2)c(C(C)C)c1.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1 |
| InChI | InChI=1S/C37H48O6S2.C34H48O6S2.C34H48O5S.C26H36O5S.C25H30O6S2/c1-20(2)29-19-35(21(3)10-36(29)44(38,39)40)43-45(41,42)37-33(31-15-23-5-8-26(31)12-23)17-28(30-14-22-4-7-25(30)11-22)18-34(37)32-16-24-6-9-27(32)13-24;1-23(2)29-22-32(24(3)19-33(29)41(35,36)37)40-42(38,39)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27;1-21(2)26-17-28(22(3)4)32(29(18-26)23(5)6)34(35)39-33-30(24-13-9-7-10-14-24)19-27(40(36,37)38)20-31(33)25-15-11-8-12-16-25;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;1-15(2)20-13-23(16(3)4)25(24(14-20)17(5)6)33(29,30)31-21-9-7-19-12-22(32(26,27)28)10-8-18(19)11-21/h10,17-20,22-27,30-32H,4-9,11-16H2,1-3H3,(H,38,39,40);19-23,25-27H,4-18H2,1-3H3,(H,35,36,37);17-25H,7-16H2,1-6H3,(H,36,37,38);10-17H,1-9H3,(H,28,29,30);7-17H,1-6H3,(H,26,27,28)/p-5 |
| InChIKey | WTTANLHGUDACGL-UHFFFAOYSA-I |
| XLogP | 39.20 |
| TPSA | 468.71 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 192 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2784.86 |
| LogP ≤ 5 | 39.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
| 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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