2-(4-methylsulfonyl-2,6-dinitro-phenyl)sulfanylethanoic acid

Systemtic Name: 2-(4-methylsulfonyl-2,6-dinitro-phenyl)sulfanylethanoic acid Openeye Name: 2-(4-methylsulfonyl-2,6-dinitro-phenyl)sulfanylacetic acid CAS Name: 2-[(4-methylsulfonyl-2,6-dinitrophenyl)thio]acetic acid IUPAC Name: 2-(4-methylsulfonyl-2,6-dinitrophenyl)sulfanylacetic acid Traditional Name: 2-[(4-mesyl-2,6-dinitro-phenyl)thio]acetic acid Formula: C9H8N2O8S2 MolecularWeight: 336.29842

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SCC(=O)O)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])SCC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C9H8N2O8S2/c1-21(18,19)5-2-6(10(14)15)9(20-4-8(12)13)7(3-5)11(16)17/h2-3H,4H2,1H3,(H,12,13)