3,5-dinitro-2-pyrimidin-2-ylsulfanyl-benzoic acid

Systemtic Name: 3,5-dinitro-2-pyrimidin-2-ylsulfanyl-benzoic acid Openeye Name: 3,5-dinitro-2-pyrimidin-2-ylsulfanyl-benzoic acid CAS Name: 3,5-dinitro-2-(2-pyrimidinylthio)benzoic acid IUPAC Name: 3,5-dinitro-2-pyrimidin-2-ylsulfanylbenzoic acid Traditional Name: 3,5-dinitro-2-(2-pyrimidylthio)benzoic acid Formula: C11H6N4O6S MolecularWeight: 322.25354

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C(N=C1)SC2=C(C=C(C=C2C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CN=C(N=C1)SC2=C(C=C(C=C2C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C11H6N4O6S/c16-10(17)7-4-6(14(18)19)5-8(15(20)21)9(7)22-11-12-2-1-3-13-11/h1-5H,(H,16,17)