(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-methylsulfanylphenyl)-4-oxo-butanoate CAS Name: 4-[4-(methylthio)phenyl]-4-oxobutanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-methylsulfanylphenyl)-4-oxobutanoate Traditional Name: 4-keto-4-[4-(methylthio)phenyl]butyric acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C20H19NO7S MolecularWeight: 417.43236

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)CCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)CCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C20H19NO7S/c1-29-17-4-2-13(3-5-17)18(22)6-7-19(23)27-11-15-9-16(21(24)25)8-14-10-26-12-28-20(14)15/h2-5,8-9H,6-7,10-12H2,1H3