[5-methyl-2-(2-phenoxyethyl)pyrazol-3-yl] 3,4-dinitrobenzenesulfonate

Systemtic Name: [5-methyl-2-(2-phenoxyethyl)pyrazol-3-yl] 3,4-dinitrobenzenesulfonate Openeye Name: [5-methyl-2-(2-phenoxyethyl)pyrazol-3-yl] 3,4-dinitrobenzenesulfonate CAS Name: 3,4-dinitrobenzenesulfonic acid [5-methyl-2-(2-phenoxyethyl)-3-pyrazolyl] ester IUPAC Name: [5-methyl-2-(2-phenoxyethyl)pyrazol-3-yl] 3,4-dinitrobenzenesulfonate Traditional Name: 3,4-dinitrobenzenesulfonic acid [5-methyl-2-(2-phenoxyethyl)pyrazol-3-yl] ester Formula: C18H16N4O8S MolecularWeight: 448.40664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1)OS(=O)(=O)C2=CC(=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CCOC3=CC=CC=C3

Isomeric SMILES

CC1=NN(C(=C1)OS(=O)(=O)C2=CC(=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CCOC3=CC=CC=C3

InChI

InChI=1S/C18H16N4O8S/c1-13-11-18(20(19-13)9-10-29-14-5-3-2-4-6-14)30-31(27,28)15-7-8-16(21(23)24)17(12-15)22(25)26/h2-8,11-12H,9-10H2,1H3