3-(3-heptadecan-9-yl-5-oxidanylidene-4H-pyrazol-1-yl)benzenesulfonic acid

Systemtic Name: 3-(3-heptadecan-9-yl-5-oxidanylidene-4H-pyrazol-1-yl)benzenesulfonic acid Openeye Name: 3-[3-(1-octylnonyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid CAS Name: 3-(3-heptadecan-9-yl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid IUPAC Name: 3-(3-heptadecan-9-yl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid Traditional Name: 3-[5-keto-3-(1-octylnonyl)-2-pyrazolin-1-yl]besylic acid Formula: C26H42N2O4S MolecularWeight: 478.68768

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(CCCCCCCC)C1=NN(C(=O)C1)C2=CC(=CC=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCC(CCCCCCCC)C1=NN(C(=O)C1)C2=CC(=CC=C2)S(=O)(=O)O

InChI

InChI=1S/C26H42N2O4S/c1-3-5-7-9-11-13-16-22(17-14-12-10-8-6-4-2)25-21-26(29)28(27-25)23-18-15-19-24(20-23)33(30,31)32/h15,18-20,22H,3-14,16-17,21H2,1-2H3,(H,30,31,32)