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

Systemtic Name: (4-bromophenyl)methyl 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: (4-bromophenyl)methyl 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid (4-bromophenyl)methyl ester IUPAC Name: (4-bromophenyl)methyl 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid (4-bromobenzyl) ester Formula: C21H16BrNO4S MolecularWeight: 458.32504

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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)Br)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C21H16BrNO4S/c1-14-2-9-18(10-3-14)28-20-11-6-16(12-19(20)23(25)26)21(24)27-13-15-4-7-17(22)8-5-15/h2-12H,13H2,1H3