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The molecular formula is C8H5F3O2S.
The molecular weight is 222.19 g/mol.
The IUPAC name is 3-(trifluoromethylsulfanyl)benzoic acid.
The InChI is InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13).
The InChIKey is IVGAPIVNQABETQ-UHFFFAOYSA-N.
The canonical SMILES is C1=CC(=CC(=C1)SC(F)(F)F)C(=O)O.
The CAS number is 946-65-6.
The EC number is 623-060-5.
The ChEMBL ID is CHEMBL303005.
Yes, 3-(trifluoromethylthio)benzoic acid is a canonicalized compound.
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