3R4
Summary
| Name: | 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid |
| Formula: | C9 H4 Cl F O2 S |
| Formal charge: | 0 |
| Formula weight: | 230.643 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 3-chloranyl-6-fluoranyl-1-benzothiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2sc1cc(F)ccc1c2Cl |
| InChI | InChI | 1.03 | InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13) |
| InChIKey | InChI | 1.03 | HSRSWUJIPYUCSE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1sc2cc(F)ccc2c1Cl |
| SMILES | CACTVS | 3.385 | OC(=O)c1sc2cc(F)ccc2c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1F)sc(c2Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1F)sc(c2Cl)C(=O)O |
