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 |