[4-(4-butyl-5-methylsulfonyloxy-3-oxidanylidene-2-phenyl-pyrazol-1-yl)phenyl] benzoate

Systemtic Name: [4-(4-butyl-5-methylsulfonyloxy-3-oxidanylidene-2-phenyl-pyrazol-1-yl)phenyl] benzoate Openeye Name: [4-(4-butyl-5-methylsulfonyloxy-3-oxo-2-phenyl-pyrazol-1-yl)phenyl] benzoate CAS Name: benzoic acid [4-(4-butyl-5-methylsulfonyloxy-3-oxo-2-phenyl-1-pyrazolyl)phenyl] ester IUPAC Name: [4-(4-butyl-5-methylsulfonyloxy-3-oxo-2-phenylpyrazol-1-yl)phenyl] benzoate Traditional Name: benzoic acid [4-(4-butyl-3-keto-5-methylsulfonyloxy-2-phenyl-3-pyrazolin-1-yl)phenyl] ester Formula: C27H26N2O6S MolecularWeight: 506.57014

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H26N2O6S/c1-3-4-15-24-25(30)28(21-13-9-6-10-14-21)29(26(24)35-36(2,32)33)22-16-18-23(19-17-22)34-27(31)20-11-7-5-8-12-20/h5-14,16-19H,3-4,15H2,1-2H3