4-[(2-ethoxy-2-oxoethyl)sulfanyl]-3,5-dinitrobenzoic acid
Chemical Structure Depiction of
4-[(2-ethoxy-2-oxoethyl)sulfanyl]-3,5-dinitrobenzoic acid
4-[(2-ethoxy-2-oxoethyl)sulfanyl]-3,5-dinitrobenzoic acid
Compound characteristics
| Compound ID: | K781-7977 |
| Compound Name: | 4-[(2-ethoxy-2-oxoethyl)sulfanyl]-3,5-dinitrobenzoic acid |
| Molecular Weight: | 330.27 |
| Molecular Formula: | C11 H10 N2 O8 S |
| Smiles: | CCOC(CSc1c(cc(cc1[N+]([O-])=O)C(O)=O)[N+]([O-])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.0727 |
| logD: | -2.1682 |
| logSw: | -2.0739 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 114.966 |
| InChI Key: | RZRPEYLUGWLFHM-UHFFFAOYSA-N |