(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H16N2O6S MolecularWeight: 424.42654

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OCO1)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1C2=CC(=CC(=C2OCO1)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H16N2O6S/c24-21(18-7-4-8-22-20(18)30-17-5-2-1-3-6-17)28-12-15-10-16(23(25)26)9-14-11-27-13-29-19(14)15/h1-10H,11-13H2