2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzoate

Systemtic Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzoate Openeye Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzoate CAS Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]benzoate IUPAC Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]benzoate Traditional Name: 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]benzoate Formula: C16H12NO6S- MolecularWeight: 346.33458

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OCO1)CSC3=CC=CC=C3C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1C2=CC(=CC(=C2OCO1)CSC3=CC=CC=C3C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H13NO6S/c18-16(19)13-3-1-2-4-14(13)24-8-11-6-12(17(20)21)5-10-7-22-9-23-15(10)11/h1-6H,7-9H2,(H,18,19)/p-1