A1AJE
Summary
| Name: | (S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid |
| Formula: | C8 H9 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 215.226 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid |
| OpenEye OEToolkits | 2.0.7 | 3-aminocarbonyl-4-methoxy-benzenesulfinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OS(=O)c1cc(c(OC)cc1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C8H9NO4S/c1-13-7-3-2-5(14(11)12)4-6(7)8(9)10/h2-4H,1H3,(H2,9,10)(H,11,12) |
| InChIKey | InChI | 1.06 | ORKHLRISPIOULZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1C(N)=O)[S](O)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1C(N)=O)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1C(=O)N)S(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1C(=O)N)S(=O)O |
