V42
Summary
| Name: | (5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate |
| Formula: | C11 H9 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 311.271 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H9N3O6S/c1-13-6-9(5-12-13)21(18,19)20-11-4-8(7-15)2-3-10(11)14(16)17/h2-7H,1H3 |
| InChIKey | InChI | 1.03 | JESWSUCVLBKAPT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)ccc2[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)ccc2[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)S(=O)(=O)Oc2cc(ccc2[N+](=O)[O-])C=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)S(=O)(=O)Oc2cc(ccc2[N+](=O)[O-])C=O |
