3-chloranylbenzenecarboperoxoic acid; 4-(4-fluorophenyl)-2-methylsulfonyl-pyrimidine-5-carboxylic acid

Systemtic Name: 3-chloranylbenzenecarboperoxoic acid; 4-(4-fluorophenyl)-2-methylsulfonyl-pyrimidine-5-carboxylic acid Openeye Name: 3-chlorobenzenecarboperoxoic acid; 4-(4-fluorophenyl)-2-methylsulfonyl-pyrimidine-5-carboxylic acid CAS Name: 3-chlorobenzenecarboperoxoic acid; 4-(4-fluorophenyl)-2-methylsulfonyl-5-pyrimidinecarboxylic acid IUPAC Name: 3-chlorobenzenecarboperoxoic acid; 4-(4-fluorophenyl)-2-methylsulfonylpyrimidine-5-carboxylic acid Traditional Name: 3-chloroperbenzoic acid; 4-(4-fluorophenyl)-2-mesyl-pyrimidine-5-carboxylic acid Formula: C19H14ClFN2O7S MolecularWeight: 468.840063

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H9FN2O4S.C7H5ClO3/c1-20(18,19)12-14-6-9(11(16)17)10(15-12)7-2-4-8(13)5-3-7;8-6-3-1-2-5(4-6)7(9)11-10/h2-6H,1H3,(H,16,17);1-4,10H