[2-(2,4-dimethylphenyl)-5-ethyl-pyrazol-3-yl] octane-1-sulfonate

Systemtic Name: [2-(2,4-dimethylphenyl)-5-ethyl-pyrazol-3-yl] octane-1-sulfonate Openeye Name: [2-(2,4-dimethylphenyl)-5-ethyl-pyrazol-3-yl] octane-1-sulfonate CAS Name: 1-octanesulfonic acid IUPAC Name: [2-(2,4-dimethylphenyl)-5-ethylpyrazol-3-yl] octane-1-sulfonate Traditional Name: octane-1-sulfonic acid [2-(2,4-dimethylphenyl)-5-ethyl-pyrazol-3-yl] ester Formula: C21H32N2O3S MolecularWeight: 392.55538

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H32N2O3S/c1-5-7-8-9-10-11-14-27(24,25)26-21-16-19(6-2)22-23(21)20-13-12-17(3)15-18(20)4/h12-13,15-16H,5-11,14H2,1-4H3