2-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]carbonylbenzoic acid

Systemtic Name: 2-[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]carbonylbenzoic acid Openeye Name: 2-[3-nitro-4-(p-tolylsulfanyl)benzoyl]benzoic acid CAS Name: 2-[[4-[(4-methylphenyl)thio]-3-nitrophenyl]-oxomethyl]benzoic acid IUPAC Name: 2-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid Traditional Name: 2-[3-nitro-4-(p-tolylthio)benzoyl]benzoic acid Formula: C21H15NO5S MolecularWeight: 393.4125

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H15NO5S/c1-13-6-9-15(10-7-13)28-19-11-8-14(12-18(19)22(26)27)20(23)16-4-2-3-5-17(16)21(24)25/h2-12H,1H3,(H,24,25)