HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl phenyl sulfone
5-(4-CHLOROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL PHENYL SULFONE · 5-(4-CHLOROPHENYL)-1-PHENYL-4-(PHENYLSULFONYL)-1H-PYRAZOLE · 4-(benzenesulfonyl)-5-(4-chlorophenyl)-1-phenyl-1H-pyrazole · 1H-Pyrazole, 5-(4-chlorophenyl)-1-phenyl-4-(phenylsulfonyl)-
Identifiers & Physical Properties
| CAS No. | 318951-61-0 |
|---|---|
| Molecular formula | C21H15ClN2O2S |
| Average molar mass | 394.9 g/mol |
| Monoisotopic mass | 394.0542766 g/mol |
| SMILES | O=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(Cl)cc1 |
| InChIKey | HMRMLANCYBERPV-UHFFFAOYSA-N |
| PubChem CID | 1483408 |
| ChEMBL | CHEMBL1499020 |
Chemical & Physical Properties
| XLogP | 5 |
|---|---|
| Topological polar surface area | 60.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 4 |
| Heavy atoms | 27 |
| Formal charge | 0 |
| Complexity | 573 |
| Boiling point | 603.8±45.0 °C(Predicted) |
| Density | 1.30±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | -5.14±0.10(Predicted) |