4-[(2-methylphenyl)methylsulfanyl]-3-nitro-benzoate

Systemtic Name: 4-[(2-methylphenyl)methylsulfanyl]-3-nitro-benzoate Openeye Name: 3-nitro-4-(o-tolylmethylsulfanyl)benzoate CAS Name: 4-[(2-methylphenyl)methylthio]-3-nitrobenzoate IUPAC Name: 4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate Traditional Name: 4-[(2-methylbenzyl)thio]-3-nitro-benzoate Formula: C15H12NO4S- MolecularWeight: 302.32508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CSC2=C(C=C(C=C2)C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CSC2=C(C=C(C=C2)C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C15H13NO4S/c1-10-4-2-3-5-12(10)9-21-14-7-6-11(15(17)18)8-13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18)/p-1