[4-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate

Systemtic Name: [4-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate Openeye Name: [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate CAS Name: benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] ester IUPAC Name: [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate Traditional Name: benzenesulfonic acid [4-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]phenyl] ester Formula: C21H20N4O5S MolecularWeight: 440.4723

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)NN1)C(C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC=C3)C4=C(NNC4=O)C

Isomeric SMILES

CC1=C(C(=O)NN1)C(C2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC=C3)C4=C(NNC4=O)C

InChI

InChI=1S/C21H20N4O5S/c1-12-17(20(26)24-22-12)19(18-13(2)23-25-21(18)27)14-8-10-15(11-9-14)30-31(28,29)16-6-4-3-5-7-16/h3-11,19H,1-2H3,(H2,22,24,26)(H2,23,25,27)