5-(3-octadecyl-5-oxidanylidene-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid

Systemtic Name: 5-(3-octadecyl-5-oxidanylidene-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid Openeye Name: 5-(4-isopropyl-3-octadecyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid CAS Name: 5-(3-octadecyl-5-oxo-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid IUPAC Name: 5-(3-octadecyl-5-oxo-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid Traditional Name: 5-(4-isopropyl-5-keto-3-stearyl-2-pyrazolin-1-yl)-2-phenoxy-besylic acid Formula: C36H54N2O5S MolecularWeight: 626.88936

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC1=NN(C(=O)C1C(C)C)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC1=NN(C(=O)C1C(C)C)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C36H54N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32-35(29(2)3)36(39)38(37-32)30-26-27-33(34(28-30)44(40,41)42)43-31-23-20-19-21-24-31/h19-21,23-24,26-29,35H,4-18,22,25H2,1-3H3,(H,40,41,42)