3-chloranylbenzenecarboperoxoic acid; 4-(2-chloranyl-4-fluoranyl-phenyl)-2-methylsulfonyl-pyrimidine-5-carboxylic acid

Systemtic Name: 3-chloranylbenzenecarboperoxoic acid; 4-(2-chloranyl-4-fluoranyl-phenyl)-2-methylsulfonyl-pyrimidine-5-carboxylic acid Openeye Name: 3-chlorobenzenecarboperoxoic acid; 4-(2-chloro-4-fluoro-phenyl)-2-methylsulfonyl-pyrimidine-5-carboxylic acid CAS Name: 3-chlorobenzenecarboperoxoic acid; 4-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-pyrimidinecarboxylic acid IUPAC Name: 3-chlorobenzenecarboperoxoic acid; 4-(2-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-5-carboxylic acid Traditional Name: 4-(2-chloro-4-fluoro-phenyl)-2-mesyl-pyrimidine-5-carboxylic acid; 3-chloroperbenzoic acid Formula: C19H13Cl2FN2O7S MolecularWeight: 503.285123

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=NC=C(C(=N1)C2=C(C=C(C=C2)F)Cl)C(=O)O.C1=CC(=CC(=C1)Cl)C(=O)OO

Isomeric SMILES

CS(=O)(=O)C1=NC=C(C(=N1)C2=C(C=C(C=C2)F)Cl)C(=O)O.C1=CC(=CC(=C1)Cl)C(=O)OO

InChI

InChI=1S/C12H8ClFN2O4S.C7H5ClO3/c1-21(19,20)12-15-5-8(11(17)18)10(16-12)7-3-2-6(14)4-9(7)13;8-6-3-1-2-5(4-6)7(9)11-10/h2-5H,1H3,(H,17,18);1-4,10H