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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3,4-dimethylphenyl)sulfanylpropanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3,4-dimethylphenyl)sulfanylpropanoate CAS Name: 3-[(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)sulfanylpropanoate Traditional Name: 3-[(3,4-dimethylphenyl)thio]propionic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C20H21NO6S MolecularWeight: 403.44884

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21NO6S/c1-13-3-4-18(7-14(13)2)28-6-5-19(22)26-11-16-9-17(21(23)24)8-15-10-25-12-27-20(15)16/h3-4,7-9H,5-6,10-12H2,1-2H3