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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromanyl-2-methyl-phenyl)sulfanylethanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2-methyl-phenyl)sulfanylacetate CAS Name: 2-[(4-bromo-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-(4-bromo-2-methylphenyl)sulfanylacetate Traditional Name: 2-[(4-bromo-2-methyl-phenyl)thio]acetic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C18H16BrNO6S MolecularWeight: 454.29174

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H16BrNO6S/c1-11-4-14(19)2-3-16(11)27-9-17(21)25-8-13-6-15(20(22)23)5-12-7-24-10-26-18(12)13/h2-6H,7-10H2,1H3