(4-butyl-5-oxidanylidene-1,2-diphenyl-pyrazol-3-yl) 4-methylbenzenesulfonate

Systemtic Name: (4-butyl-5-oxidanylidene-1,2-diphenyl-pyrazol-3-yl) 4-methylbenzenesulfonate Openeye Name: (4-butyl-5-oxo-1,2-diphenyl-pyrazol-3-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (4-butyl-5-oxo-1,2-diphenyl-3-pyrazolyl) ester IUPAC Name: (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (4-butyl-5-keto-1,2-diphenyl-3-pyrazolin-3-yl) ester Formula: C26H26N2O4S MolecularWeight: 462.56064

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C26H26N2O4S/c1-3-4-15-24-25(29)27(21-11-7-5-8-12-21)28(22-13-9-6-10-14-22)26(24)32-33(30,31)23-18-16-20(2)17-19-23/h5-14,16-19H,3-4,15H2,1-2H3