4-[[4-oxidanylidene-6-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-oxidanylidene-6-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-oxo-6-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-oxo-6-(trifluoromethyl)-1H-pyrimidin-2-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-oxo-6-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-keto-6-(trifluoromethyl)-1H-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C13H9F3N2O3S MolecularWeight: 330.28237

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NC(=O)C=C(N2)C(F)(F)F)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CSC2=NC(=O)C=C(N2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C13H9F3N2O3S/c14-13(15,16)9-5-10(19)18-12(17-9)22-6-7-1-3-8(4-2-7)11(20)21/h1-5H,6H2,(H,20,21)(H,17,18,19)