[5-tert-butyl-2-(2,4-dimethylphenyl)pyrazol-3-yl] 4-chloranyl-3-nitro-benzenesulfonate

Systemtic Name: [5-tert-butyl-2-(2,4-dimethylphenyl)pyrazol-3-yl] 4-chloranyl-3-nitro-benzenesulfonate Openeye Name: [5-tert-butyl-2-(2,4-dimethylphenyl)pyrazol-3-yl] 4-chloro-3-nitro-benzenesulfonate CAS Name: 4-chloro-3-nitrobenzenesulfonic acid [5-tert-butyl-2-(2,4-dimethylphenyl)-3-pyrazolyl] ester IUPAC Name: [5-tert-butyl-2-(2,4-dimethylphenyl)pyrazol-3-yl] 4-chloro-3-nitrobenzenesulfonate Traditional Name: 4-chloro-3-nitro-benzenesulfonic acid [5-tert-butyl-2-(2,4-dimethylphenyl)pyrazol-3-yl] ester Formula: C21H22ClN3O5S MolecularWeight: 463.93448

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N2C(=CC(=N2)C(C)(C)C)OS(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)N2C(=CC(=N2)C(C)(C)C)OS(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C

InChI

InChI=1S/C21H22ClN3O5S/c1-13-6-9-17(14(2)10-13)24-20(12-19(23-24)21(3,4)5)30-31(28,29)15-7-8-16(22)18(11-15)25(26)27/h6-12H,1-5H3