[2-(2,3-dimethylphenyl)-5-phenyl-pyrazol-3-yl] 4-tert-butylbenzenesulfonate

Systemtic Name: [2-(2,3-dimethylphenyl)-5-phenyl-pyrazol-3-yl] 4-tert-butylbenzenesulfonate Openeye Name: [2-(2,3-dimethylphenyl)-5-phenyl-pyrazol-3-yl] 4-tert-butylbenzenesulfonate CAS Name: 4-tert-butylbenzenesulfonic acid [2-(2,3-dimethylphenyl)-5-phenyl-3-pyrazolyl] ester IUPAC Name: [2-(2,3-dimethylphenyl)-5-phenylpyrazol-3-yl] 4-tert-butylbenzenesulfonate Traditional Name: 4-tert-butylbenzenesulfonic acid [2-(2,3-dimethylphenyl)-5-phenyl-pyrazol-3-yl] ester Formula: C27H28N2O3S MolecularWeight: 460.58782

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2C(=CC(=N2)C3=CC=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C

Isomeric SMILES

CC1=C(C(=CC=C1)N2C(=CC(=N2)C3=CC=CC=C3)OS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C

InChI

InChI=1S/C27H28N2O3S/c1-19-10-9-13-25(20(19)2)29-26(18-24(28-29)21-11-7-6-8-12-21)32-33(30,31)23-16-14-22(15-17-23)27(3,4)5/h6-18H,1-5H3