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

Systemtic Name: 3-chloranylbenzenecarboperoxoic acid; 4-(2-methylphenyl)-2-methylsulfonyl-pyrimidine-5-carboxylic acid Openeye Name: 3-chlorobenzenecarboperoxoic acid; 2-methylsulfonyl-4-(o-tolyl)pyrimidine-5-carboxylic acid CAS Name: 3-chlorobenzenecarboperoxoic acid; 4-(2-methylphenyl)-2-methylsulfonyl-5-pyrimidinecarboxylic acid IUPAC Name: 3-chlorobenzenecarboperoxoic acid; 4-(2-methylphenyl)-2-methylsulfonylpyrimidine-5-carboxylic acid Traditional Name: 3-chloroperbenzoic acid; 2-mesyl-4-(o-tolyl)pyrimidine-5-carboxylic acid Formula: C20H17ClN2O7S MolecularWeight: 464.87618

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=NC(=NC=C2C(=O)O)S(=O)(=O)C.C1=CC(=CC(=C1)Cl)C(=O)OO

Isomeric SMILES

CC1=CC=CC=C1C2=NC(=NC=C2C(=O)O)S(=O)(=O)C.C1=CC(=CC(=C1)Cl)C(=O)OO

InChI

InChI=1S/C13H12N2O4S.C7H5ClO3/c1-8-5-3-4-6-9(8)11-10(12(16)17)7-14-13(15-11)20(2,18)19;8-6-3-1-2-5(4-6)7(9)11-10/h3-7H,1-2H3,(H,16,17);1-4,10H