3,6-bis(chloranyl)pyridine-2-carboxylic acid; 2-(4-methylsulfonyl-2-nitro-phenyl)carbonylcyclohexane-1,3-dione

Systemtic Name: 3,6-bis(chloranyl)pyridine-2-carboxylic acid; 2-(4-methylsulfonyl-2-nitro-phenyl)carbonylcyclohexane-1,3-dione Openeye Name: 3,6-dichloropyridine-2-carboxylic acid; 2-(4-methylsulfonyl-2-nitro-benzoyl)cyclohexane-1,3-dione CAS Name: 3,6-dichloro-2-pyridinecarboxylic acid; 2-[(4-methylsulfonyl-2-nitrophenyl)-oxomethyl]cyclohexane-1,3-dione IUPAC Name: 3,6-dichloropyridine-2-carboxylic acid; 2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione Traditional Name: 3,6-dichloropicolinic acid; 2-(4-mesyl-2-nitro-benzoyl)cyclohexane-1,3-quinone Formula: C20H16Cl2N2O9S MolecularWeight: 531.32004

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-].C1=CC(=NC(=C1Cl)C(=O)O)Cl

Isomeric SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-].C1=CC(=NC(=C1Cl)C(=O)O)Cl

InChI

InChI=1S/C14H13NO7S.C6H3Cl2NO2/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;7-3-1-2-4(8)9-5(3)6(10)11/h5-7,13H,2-4H2,1H3;1-2H,(H,10,11)