(5-nitro-2-phenylsulfanyl-phenyl)methyl 4-methylbenzoate

Systemtic Name: (5-nitro-2-phenylsulfanyl-phenyl)methyl 4-methylbenzoate Openeye Name: (5-nitro-2-phenylsulfanyl-phenyl)methyl 4-methylbenzoate CAS Name: 4-methylbenzoic acid [5-nitro-2-(phenylthio)phenyl]methyl ester IUPAC Name: (5-nitro-2-phenylsulfanylphenyl)methyl 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [5-nitro-2-(phenylthio)benzyl] ester Formula: C21H17NO4S MolecularWeight: 379.42898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=C3

InChI

InChI=1S/C21H17NO4S/c1-15-7-9-16(10-8-15)21(23)26-14-17-13-18(22(24)25)11-12-20(17)27-19-5-3-2-4-6-19/h2-13H,14H2,1H3