[2-(4-methylphenyl)sulfanyl-5-nitro-phenyl]methyl octanoate

Systemtic Name: [2-(4-methylphenyl)sulfanyl-5-nitro-phenyl]methyl octanoate Openeye Name: [5-nitro-2-(p-tolylsulfanyl)phenyl]methyl octanoate CAS Name: octanoic acid [2-[(4-methylphenyl)thio]-5-nitrophenyl]methyl ester IUPAC Name: [2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl octanoate Traditional Name: caprylic acid [5-nitro-2-(p-tolylthio)benzyl] ester Formula: C22H27NO4S MolecularWeight: 401.51908

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OCC1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=C(C=C2)C

Isomeric SMILES

CCCCCCCC(=O)OCC1=C(C=CC(=C1)[N+](=O)[O-])SC2=CC=C(C=C2)C

InChI

InChI=1S/C22H27NO4S/c1-3-4-5-6-7-8-22(24)27-16-18-15-19(23(25)26)11-14-21(18)28-20-12-9-17(2)10-13-20/h9-15H,3-8,16H2,1-2H3