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

Systemtic Name: [5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl] 4-chloranyl-3-nitro-benzenesulfonate Openeye Name: [5-tert-butyl-2-(p-tolyl)pyrazol-3-yl] 4-chloro-3-nitro-benzenesulfonate CAS Name: 4-chloro-3-nitrobenzenesulfonic acid [5-tert-butyl-2-(4-methylphenyl)-3-pyrazolyl] ester IUPAC Name: [5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl] 4-chloro-3-nitrobenzenesulfonate Traditional Name: 4-chloro-3-nitro-benzenesulfonic acid [5-tert-butyl-2-(p-tolyl)pyrazol-3-yl] ester Formula: C20H20ClN3O5S MolecularWeight: 449.9079

Click to see the large picture

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-]

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-]

InChI

InChI=1S/C20H20ClN3O5S/c1-13-5-7-14(8-6-13)23-19(12-18(22-23)20(2,3)4)29-30(27,28)15-9-10-16(21)17(11-15)24(25)26/h5-12H,1-4H3