3-[3-[4-(octadecanoylamino)phenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 3-[3-[4-(octadecanoylamino)phenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid Openeye Name: 3-[3-[4-(octadecanoylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid CAS Name: 3-[5-oxo-3-[4-(1-oxooctadecylamino)phenyl]-4H-pyrazol-1-yl]benzenesulfonic acid IUPAC Name: 3-[3-[4-(octadecanoylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid Traditional Name: 3-[5-keto-3-(4-stearamidophenyl)-2-pyrazolin-1-yl]besylic acid Formula: C33H47N3O5S MolecularWeight: 597.80838

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H47N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-32(37)34-28-23-21-27(22-24-28)31-26-33(38)36(35-31)29-18-17-19-30(25-29)42(39,40)41/h17-19,21-25H,2-16,20,26H2,1H3,(H,34,37)(H,39,40,41)