(4-cyanophenyl)methyl 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: (4-cyanophenyl)methyl 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: (4-cyanophenyl)methyl 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid (4-cyanophenyl)methyl ester IUPAC Name: (4-cyanophenyl)methyl 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid (4-cyanobenzyl) ester Formula: C21H14N2O4S MolecularWeight: 390.41186

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C1=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/C21H14N2O4S/c22-13-15-6-8-16(9-7-15)14-27-21(24)17-10-11-20(19(12-17)23(25)26)28-18-4-2-1-3-5-18/h1-12H,14H2