USC
Summary
| Name: | 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid |
| Formula: | C9 H9 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 259.236 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-(methylsulfonylamino)benzene-1,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1cc(cc(c1)C(=O)O)C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C9H9NO6S/c1-17(15,16)10-7-3-5(8(11)12)2-6(4-7)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14) |
| InChIKey | InChI | 1.03 | RHRDZYNNRHDSCS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[S](=O)(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | C[S](=O)(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O |
