[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl] octane-1-sulfonate

Systemtic Name: [5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl] octane-1-sulfonate Openeye Name: [5-tert-butyl-2-(p-tolyl)pyrazol-3-yl] octane-1-sulfonate CAS Name: 1-octanesulfonic acid IUPAC Name: [5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl] octane-1-sulfonate Traditional Name: octane-1-sulfonic acid [5-tert-butyl-2-(p-tolyl)pyrazol-3-yl] ester Formula: C22H34N2O3S MolecularWeight: 406.58196

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCS(=O)(=O)OC1=CC(=NN1C2=CC=C(C=C2)C)C(C)(C)C

Isomeric SMILES

CCCCCCCCS(=O)(=O)OC1=CC(=NN1C2=CC=C(C=C2)C)C(C)(C)C

InChI

InChI=1S/C22H34N2O3S/c1-6-7-8-9-10-11-16-28(25,26)27-21-17-20(22(3,4)5)23-24(21)19-14-12-18(2)13-15-19/h12-15,17H,6-11,16H2,1-5H3