1,3-benzodioxol-5-yl 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: 1,3-benzodioxol-5-yl 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: 1,3-benzodioxol-5-yl 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid 1,3-benzodioxol-5-yl ester IUPAC Name: 1,3-benzodioxol-5-yl 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid 1,3-benzodioxol-5-yl ester Formula: C21H15NO6S MolecularWeight: 409.4119

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H15NO6S/c1-13-2-6-16(7-3-13)29-20-9-4-14(10-17(20)22(24)25)21(23)28-15-5-8-18-19(11-15)27-12-26-18/h2-11H,12H2,1H3