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

Systemtic Name: [4-(4-butyl-5-ethylsulfonyloxy-3-oxidanylidene-2-phenyl-pyrazol-1-yl)phenyl] benzoate Openeye Name: [4-(4-butyl-5-ethylsulfonyloxy-3-oxo-2-phenyl-pyrazol-1-yl)phenyl] benzoate CAS Name: benzoic acid [4-(4-butyl-5-ethylsulfonyloxy-3-oxo-2-phenyl-1-pyrazolyl)phenyl] ester IUPAC Name: [4-(4-butyl-5-ethylsulfonyloxy-3-oxo-2-phenylpyrazol-1-yl)phenyl] benzoate Traditional Name: benzoic acid [4-(4-butyl-5-esyloxy-3-keto-2-phenyl-3-pyrazolin-1-yl)phenyl] ester Formula: C28H28N2O6S MolecularWeight: 520.59672

Click to see the large picture

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)CC

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)CC

InChI

InChI=1S/C28H28N2O6S/c1-3-5-16-25-26(31)29(22-14-10-7-11-15-22)30(27(25)36-37(33,34)4-2)23-17-19-24(20-18-23)35-28(32)21-12-8-6-9-13-21/h6-15,17-20H,3-5,16H2,1-2H3