2-(4-methylphenyl)sulfanyl-3,5-dinitro-benzoic acid

Systemtic Name: 2-(4-methylphenyl)sulfanyl-3,5-dinitro-benzoic acid Openeye Name: 3,5-dinitro-2-(p-tolylsulfanyl)benzoic acid CAS Name: 2-[(4-methylphenyl)thio]-3,5-dinitrobenzoic acid IUPAC Name: 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid Traditional Name: 3,5-dinitro-2-(p-tolylthio)benzoic acid Formula: C14H10N2O6S MolecularWeight: 334.304

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H10N2O6S/c1-8-2-4-10(5-3-8)23-13-11(14(17)18)6-9(15(19)20)7-12(13)16(21)22/h2-7H,1H3,(H,17,18)