(4-cyanophenyl)methyl 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: (4-cyanophenyl)methyl 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: (4-cyanophenyl)methyl 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid (4-cyanophenyl)methyl ester IUPAC Name: (4-cyanophenyl)methyl 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid (4-cyanobenzyl) ester Formula: C22H16N2O4S MolecularWeight: 404.43844

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C22H16N2O4S/c1-15-2-9-19(10-3-15)29-21-11-8-18(12-20(21)24(26)27)22(25)28-14-17-6-4-16(13-23)5-7-17/h2-12H,14H2,1H3