[2-(4-nitrophenyl)-5-propan-2-yl-pyrazol-3-yl] octane-1-sulfonate

Systemtic Name: [2-(4-nitrophenyl)-5-propan-2-yl-pyrazol-3-yl] octane-1-sulfonate Openeye Name: [5-isopropyl-2-(4-nitrophenyl)pyrazol-3-yl] octane-1-sulfonate CAS Name: 1-octanesulfonic acid IUPAC Name: [2-(4-nitrophenyl)-5-propan-2-ylpyrazol-3-yl] octane-1-sulfonate Traditional Name: octane-1-sulfonic acid [5-isopropyl-2-(4-nitrophenyl)pyrazol-3-yl] ester Formula: C20H29N3O5S MolecularWeight: 423.52636

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCS(=O)(=O)OC1=CC(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C(C)C

Isomeric SMILES

CCCCCCCCS(=O)(=O)OC1=CC(=NN1C2=CC=C(C=C2)[N+](=O)[O-])C(C)C

InChI

InChI=1S/C20H29N3O5S/c1-4-5-6-7-8-9-14-29(26,27)28-20-15-19(16(2)3)21-22(20)17-10-12-18(13-11-17)23(24)25/h10-13,15-16H,4-9,14H2,1-3H3