5-[3-(hexadecanoylamino)-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid

Systemtic Name: 5-[3-(hexadecanoylamino)-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid Openeye Name: 5-[3-(hexadecanoylamino)-5-oxo-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid CAS Name: 5-[5-oxo-3-(1-oxohexadecylamino)-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid IUPAC Name: 5-[3-(hexadecanoylamino)-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid Traditional Name: 5-(5-keto-3-palmitamido-2-pyrazolin-1-yl)-2-phenoxy-besylic acid Formula: C31H43N3O6S MolecularWeight: 585.75462

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C31H43N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-30(35)32-29-24-31(36)34(33-29)25-21-22-27(28(23-25)41(37,38)39)40-26-18-15-14-16-19-26/h14-16,18-19,21-23H,2-13,17,20,24H2,1H3,(H,32,33,35)(H,37,38,39)