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

Systemtic Name: [4-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluoranylbenzenesulfonate Openeye Name: [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-fluorobenzenesulfonate CAS Name: 4-fluorobenzenesulfonic 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] 4-fluorobenzenesulfonate Traditional Name: 4-fluorobenzenesulfonic acid [4-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]phenyl] ester Formula: C21H19FN4O5S MolecularWeight: 458.462763

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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=C(C=C3)F)C4=C(NNC4=O)C

Isomeric SMILES

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

InChI

InChI=1S/C21H19FN4O5S/c1-11-17(20(27)25-23-11)19(18-12(2)24-26-21(18)28)13-3-7-15(8-4-13)31-32(29,30)16-9-5-14(22)6-10-16/h3-10,19H,1-2H3,(H2,23,25,27)(H2,24,26,28)