VWI
Summary
| Name: | 4-nitrobenzene-1-sulfonic acid |
| Formula: | C6 H5 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 203.173 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-nitrobenzene-1-sulfonic acid |
| OpenEye OEToolkits | 3.1.0.0 | 4-nitrobenzenesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O |
| InChI | InChI | 1.06 | InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12) |
| InChIKey | InChI | 1.06 | SPXOTSHWBDUUMT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)c1ccc(cc1)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1[N+](=O)[O-])S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1[N+](=O)[O-])S(=O)(=O)O |
