0F1
Summary
Name: | 3,6-dichloro-1-benzothiophene-2-carboxylic acid |
Formula: | C9 H4 Cl2 O2 S |
Formal charge: | 0 |
Formula weight: | 247.098 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 3,6-dichloro-1-benzothiophene-2-carboxylic acid |
OpenEye OEToolkits | 1.7.6 | 3,6-bis(chloranyl)-1-benzothiophene-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)c2sc1cc(Cl)ccc1c2Cl |
InChI | InChI | 1.03 | InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13) |
InChIKey | InChI | 1.03 | AAHPIJMQJAZYTM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1sc2cc(Cl)ccc2c1Cl |
SMILES | CACTVS | 3.370 | OC(=O)c1sc2cc(Cl)ccc2c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Cl)sc(c2Cl)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Cl)sc(c2Cl)C(=O)O |