7-(4-methoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate
Chemical Structure Depiction of
7-(4-methoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate
7-(4-methoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate
Compound characteristics
| Compound ID: | D037-0169 |
| Compound Name: | 7-(4-methoxyphenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 4-chloro-3-nitrobenzoate |
| Molecular Weight: | 457.84 |
| Molecular Formula: | C21 H12 Cl N O7 S |
| Smiles: | COc1ccc(cc1)c1cc(cc2c1OC(=O)S2)OC(c1ccc(c(c1)[N+]([O-])=O)[Cl])=O |
| Stereo: | ACHIRAL |
| logP: | 5.0026 |
| logD: | 5.0026 |
| logSw: | -5.2165 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 82.726 |
| InChI Key: | CYJFRJFTNIQZRV-UHFFFAOYSA-N |