5-[3-[[(Z)-octadec-6-enoyl]amino]-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid

Systemtic Name: 5-[3-[[(Z)-octadec-6-enoyl]amino]-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid Openeye Name: 5-[3-[[(Z)-octadec-6-enoyl]amino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid CAS Name: 5-[5-oxo-3-[[(Z)-1-oxooctadec-6-enyl]amino]-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid IUPAC Name: 5-[3-[[(Z)-octadec-6-enoyl]amino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid Traditional Name: 5-[5-keto-3-[[(Z)-octadec-6-enoyl]amino]-2-pyrazolin-1-yl]-2-phenoxy-besylic acid Formula: C33H45N3O6S MolecularWeight: 611.7919

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCC/C=C\CCCCC(=O)NC1=NN(C(=O)C1)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C33H45N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(37)34-31-26-33(38)36(35-31)27-23-24-29(30(25-27)43(39,40)41)42-28-20-17-16-18-21-28/h12-13,16-18,20-21,23-25H,2-11,14-15,19,22,26H2,1H3,(H,34,35,37)(H,39,40,41)/b13-12-