A1IRH
Summary
| Name: | 2,4,6-trimethylbenzenesulfonic acid |
| Synonyms: | 2,4,6-trimethylbenzenesulfonate |
| Formula: | C9 H12 O3 S |
| Formal charge: | 0 |
| Formula weight: | 200.255 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2,4,6-trimethylbenzenesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12) |
| InChIKey | InChI | 1.06 | LXFQSRIDYRFTJW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)c(c(C)c1)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc(C)c(c(C)c1)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1)C)S(=O)(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1)C)S(=O)(=O)O)C |
