A1BH3
Summary
| Name: | 5-(4-fluoro-2,6-dimethylphenyl)thiophene-2-carboxylic acid |
| Formula: | C13 H11 F O2 S |
| Formal charge: | 0 |
| Formula weight: | 250.289 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-(4-fluoro-2,6-dimethylphenyl)thiophene-2-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-(4-fluoranyl-2,6-dimethyl-phenyl)thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC(=O)c1ccc(s1)c1c(C)cc(F)cc1C |
| InChI | InChI | 1.06 | InChI=1S/C13H11FO2S/c1-7-5-9(14)6-8(2)12(7)10-3-4-11(17-10)13(15)16/h3-6H,1-2H3,(H,15,16) |
| InChIKey | InChI | 1.06 | PZLFKMNMYAAQNQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(F)cc(C)c1c2sc(cc2)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc(F)cc(C)c1c2sc(cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(cc(c1c2ccc(s2)C(=O)O)C)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(cc(c1c2ccc(s2)C(=O)O)C)F |
