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

Systemtic Name: 2-[[1-(2-octadecylsulfanylphenyl)-5-oxidanylidene-4H-pyrazol-3-yl]carbamoyl]benzenesulfonic acid Openeye Name: 2-[[1-(2-octadecylsulfanylphenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]benzenesulfonic acid CAS Name: 2-[[[1-[2-(octadecylthio)phenyl]-5-oxo-4H-pyrazol-3-yl]amino]-oxomethyl]benzenesulfonic acid IUPAC Name: 2-[[1-(2-octadecylsulfanylphenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]benzenesulfonic acid Traditional Name: 2-[[5-keto-1-[2-(stearylthio)phenyl]-2-pyrazolin-3-yl]carbamoyl]besylic acid Formula: C34H49N3O5S2 MolecularWeight: 643.89996

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCSC1=CC=CC=C1N2C(=O)CC(=N2)NC(=O)C3=CC=CC=C3S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCSC1=CC=CC=C1N2C(=O)CC(=N2)NC(=O)C3=CC=CC=C3S(=O)(=O)O

InChI

InChI=1S/C34H49N3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-43-30-24-19-18-23-29(30)37-33(38)27-32(36-37)35-34(39)28-22-17-20-25-31(28)44(40,41)42/h17-20,22-25H,2-16,21,26-27H2,1H3,(H,35,36,39)(H,40,41,42)