S8A
Summary
| Name: | (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid |
| Formula: | C9 H7 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 241.221 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c1ccccc1S(=O)(N2CC(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12) |
| InChIKey | InChI | 1.03 | MQAZHTHFEBUHCD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CN1C(=O)c2ccccc2[S]1(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C(=O)N(S2(=O)=O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)C(=O)N(S2(=O)=O)CC(=O)O |
