7-(4-methylphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-nitrobenzoate
Chemical Structure Depiction of
7-(4-methylphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-nitrobenzoate
7-(4-methylphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-nitrobenzoate
Compound characteristics
| Compound ID: | D037-0096 |
| Compound Name: | 7-(4-methylphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-nitrobenzoate |
| Molecular Weight: | 407.4 |
| Molecular Formula: | C21 H13 N O6 S |
| Smiles: | Cc1ccc(cc1)c1cc(cc2c1OC(=O)S2)OC(c1ccc(cc1)[N+]([O-])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.2744 |
| logD: | 5.2744 |
| logSw: | -5.2349 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 75.483 |
| InChI Key: | KSKKFJZSVUPSTJ-UHFFFAOYSA-N |