4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-2,3-dinitrooxy-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-2,3-dinitrooxy-4-oxidanylidene-butanoic acid Openeye Name: 2,3-dinitrooxy-4-oxo-4-[[4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]butanoic acid CAS Name: 4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1-pyrazolyl]phenyl]sulfonylamino]-2,3-dinitrooxy-4-oxobutanoic acid IUPAC Name: 4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-2,3-dinitrooxy-4-oxobutanoic acid Traditional Name: 4-keto-2,3-dinitrooxy-4-[[4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]butyric acid Formula: C21H16F3N5O11S MolecularWeight: 603.43885

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)NC(=O)C(C(C(=O)O)O[N+](=O)[O-])O[N+](=O)[O-])C(F)(F)F

Isomeric SMILES

CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)NC(=O)C(C(C(=O)O)O[N+](=O)[O-])O[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C21H16F3N5O11S/c1-11-2-4-12(5-3-11)15-10-16(21(22,23)24)25-27(15)13-6-8-14(9-7-13)41(37,38)26-19(30)17(39-28(33)34)18(20(31)32)40-29(35)36/h2-10,17-18H,1H3,(H,26,30)(H,31,32)