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

Systemtic Name: [2-(2,4-dimethylphenyl)-5-propyl-pyrazol-3-yl] 4-chloranyl-3-nitro-benzenesulfonate Openeye Name: [2-(2,4-dimethylphenyl)-5-propyl-pyrazol-3-yl] 4-chloro-3-nitro-benzenesulfonate CAS Name: 4-chloro-3-nitrobenzenesulfonic acid [2-(2,4-dimethylphenyl)-5-propyl-3-pyrazolyl] ester IUPAC Name: [2-(2,4-dimethylphenyl)-5-propylpyrazol-3-yl] 4-chloro-3-nitrobenzenesulfonate Traditional Name: 4-chloro-3-nitro-benzenesulfonic acid [2-(2,4-dimethylphenyl)-5-propyl-pyrazol-3-yl] ester Formula: C20H20ClN3O5S MolecularWeight: 449.9079

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=C1)OS(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C3=C(C=C(C=C3)C)C

Isomeric SMILES

CCCC1=NN(C(=C1)OS(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C3=C(C=C(C=C3)C)C

InChI

InChI=1S/C20H20ClN3O5S/c1-4-5-15-11-20(23(22-15)18-9-6-13(2)10-14(18)3)29-30(27,28)16-7-8-17(21)19(12-16)24(25)26/h6-12H,4-5H2,1-3H3