(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C19H19NO6S MolecularWeight: 389.42226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C19H19NO6S/c1-13-2-4-17(5-3-13)27-7-6-18(21)25-11-15-9-16(20(22)23)8-14-10-24-12-26-19(14)15/h2-5,8-9H,6-7,10-12H2,1H3