(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methylphenyl)sulfanylethanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methylphenyl)sulfanylethanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(o-tolylsulfanyl)acetate CAS Name: 2-[(2-methylphenyl)thio]acetic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-methylphenyl)sulfanylacetate Traditional Name: 2-(o-tolylthio)acetic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C18H17NO6S MolecularWeight: 375.39568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1SCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC1=CC=CC=C1SCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C18H17NO6S/c1-12-4-2-3-5-16(12)26-10-17(20)24-9-14-7-15(19(21)22)6-13-8-23-11-25-18(13)14/h2-7H,8-11H2,1H3