4-(4-methylphenyl)sulfanyl-3-nitro-5-sulfino-benzoic acid

Systemtic Name: 4-(4-methylphenyl)sulfanyl-3-nitro-5-sulfino-benzoic acid Openeye Name: 3-nitro-4-(p-tolylsulfanyl)-5-sulfino-benzoic acid CAS Name: 4-[(4-methylphenyl)thio]-3-nitro-5-sulfinobenzoic acid IUPAC Name: 4-(4-methylphenyl)sulfanyl-3-nitro-5-sulfinobenzoic acid Traditional Name: 3-nitro-4-(p-tolylthio)-5-sulfino-benzoic acid Formula: C14H11NO6S2 MolecularWeight: 353.37024

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2S(=O)O)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2S(=O)O)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C14H11NO6S2/c1-8-2-4-10(5-3-8)22-13-11(15(18)19)6-9(14(16)17)7-12(13)23(20)21/h2-7H,1H3,(H,16,17)(H,20,21)