(4-methylsulfanylphenyl)methyl 3-methyl-4-nitro-benzoate

Systemtic Name: (4-methylsulfanylphenyl)methyl 3-methyl-4-nitro-benzoate Openeye Name: (4-methylsulfanylphenyl)methyl 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [4-(methylthio)phenyl]methyl ester IUPAC Name: (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [4-(methylthio)benzyl] ester Formula: C16H15NO4S MolecularWeight: 317.3596

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H15NO4S/c1-11-9-13(5-8-15(11)17(19)20)16(18)21-10-12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3