4-(4-methylpyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoic acid

Systemtic Name: 4-(4-methylpyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoic acid Openeye Name: 4-(4-methylpyrimidin-2-yl)sulfanyl-3,5-dinitro-benzoic acid CAS Name: 4-[(4-methyl-2-pyrimidinyl)thio]-3,5-dinitrobenzoic acid IUPAC Name: 4-(4-methylpyrimidin-2-yl)sulfanyl-3,5-dinitrobenzoic acid Traditional Name: 4-[(4-methylpyrimidin-2-yl)thio]-3,5-dinitro-benzoic acid Formula: C12H8N4O6S MolecularWeight: 336.28012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=NC(=NC=C1)SC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C12H8N4O6S/c1-6-2-3-13-12(14-6)23-10-8(15(19)20)4-7(11(17)18)5-9(10)16(21)22/h2-5H,1H3,(H,17,18)