E81
Summary
| Name: | [4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate |
| Formula: | C12 H9 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 279.269 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H9NO5S/c14-7-8-1-3-9(4-2-8)18-12(15)10-5-6-11(19-10)13(16)17/h1-6,14H,7H2 |
| InChIKey | InChI | 1.03 | OFKWTDNFZOSQNL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1 |
| SMILES | CACTVS | 3.385 | OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CO)OC(=O)c2ccc(s2)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CO)OC(=O)c2ccc(s2)[N+](=O)[O-] |
