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

Systemtic Name: 3-chloranylbenzenecarboperoxoic acid; 4-(4-fluoranyl-2-methyl-phenyl)-2-methylsulfonyl-pyrimidine-5-carboxylic acid Openeye Name: 3-chlorobenzenecarboperoxoic acid; 4-(4-fluoro-2-methyl-phenyl)-2-methylsulfonyl-pyrimidine-5-carboxylic acid CAS Name: 3-chlorobenzenecarboperoxoic acid; 4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-5-pyrimidinecarboxylic acid IUPAC Name: 3-chlorobenzenecarboperoxoic acid; 4-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carboxylic acid Traditional Name: 3-chloroperbenzoic acid; 4-(4-fluoro-2-methyl-phenyl)-2-mesyl-pyrimidine-5-carboxylic acid Formula: C20H16ClFN2O7S MolecularWeight: 482.866643

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)F)C2=NC(=NC=C2C(=O)O)S(=O)(=O)C.C1=CC(=CC(=C1)Cl)C(=O)OO

Isomeric SMILES

CC1=C(C=CC(=C1)F)C2=NC(=NC=C2C(=O)O)S(=O)(=O)C.C1=CC(=CC(=C1)Cl)C(=O)OO

InChI

InChI=1S/C13H11FN2O4S.C7H5ClO3/c1-7-5-8(14)3-4-9(7)11-10(12(17)18)6-15-13(16-11)21(2,19)20;8-6-3-1-2-5(4-6)7(9)11-10/h3-6H,1-2H3,(H,17,18);1-4,10H