S62
Summary
| Name: | 1,3-benzothiazole-2,5-disulfonic acid |
| Formula: | C7 H5 N O6 S3 |
| Formal charge: | 0 |
| Formula weight: | 295.313 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,3-benzothiazole-2,5-disulfonic acid |
| OpenEye OEToolkits | 1.7.0 | 1,3-benzothiazole-2,5-disulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)c1cc2nc(sc2cc1)S(=O)(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H5NO6S3/c9-16(10,11)4-1-2-6-5(3-4)8-7(15-6)17(12,13)14/h1-3H,(H,9,10,11)(H,12,13,14) |
| InChIKey | InChI | 1.03 | LPQVEXUZOUXFTH-UHFFFAOYSA-N |
