3,5-dinitro-4-[(6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]benzoic acid

Systemtic Name: 3,5-dinitro-4-[(6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]benzoic acid Openeye Name: 3,5-dinitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid CAS Name: 3,5-dinitro-4-[(6-oxo-1H-pyrimidin-2-yl)thio]benzoic acid IUPAC Name: 3,5-dinitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid Traditional Name: 4-[(6-keto-1H-pyrimidin-2-yl)thio]-3,5-dinitro-benzoic acid Formula: C11H6N4O7S MolecularWeight: 338.25294

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C(NC1=O)SC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CN=C(NC1=O)SC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C11H6N4O7S/c16-8-1-2-12-11(13-8)23-9-6(14(19)20)3-5(10(17)18)4-7(9)15(21)22/h1-4H,(H,17,18)(H,12,13,16)