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

Systemtic Name: [4-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]-2-methoxy-phenyl] benzenesulfonate Openeye Name: [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxy-phenyl] benzenesulfonate CAS Name: benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester IUPAC Name: [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate Traditional Name: benzenesulfonic acid [4-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]-2-methoxy-phenyl] ester Formula: C22H22N4O6S MolecularWeight: 470.49828

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C22H22N4O6S/c1-12-18(21(27)25-23-12)20(19-13(2)24-26-22(19)28)14-9-10-16(17(11-14)31-3)32-33(29,30)15-7-5-4-6-8-15/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28)