(2,5-dimethylphenyl)methyl 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: (2,5-dimethylphenyl)methyl 4-methylsulfanyl-3-nitro-benzoate Openeye Name: (2,5-dimethylphenyl)methyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid (2,5-dimethylphenyl)methyl ester IUPAC Name: (2,5-dimethylphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid (2,5-dimethylbenzyl) ester Formula: C17H17NO4S MolecularWeight: 331.38618

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17NO4S/c1-11-4-5-12(2)14(8-11)10-22-17(19)13-6-7-16(23-3)15(9-13)18(20)21/h4-9H,10H2,1-3H3