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

Systemtic Name: [2-(2,4-dimethylphenyl)-5-methyl-pyrazol-3-yl] 4-chloranyl-3-nitro-benzenesulfonate Openeye Name: [2-(2,4-dimethylphenyl)-5-methyl-pyrazol-3-yl] 4-chloro-3-nitro-benzenesulfonate CAS Name: 4-chloro-3-nitrobenzenesulfonic acid [2-(2,4-dimethylphenyl)-5-methyl-3-pyrazolyl] ester IUPAC Name: [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-chloro-3-nitrobenzenesulfonate Traditional Name: 4-chloro-3-nitro-benzenesulfonic acid [2-(2,4-dimethylphenyl)-5-methyl-pyrazol-3-yl] ester Formula: C18H16ClN3O5S MolecularWeight: 421.85474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C18H16ClN3O5S/c1-11-4-7-16(12(2)8-11)21-18(9-13(3)20-21)27-28(25,26)14-5-6-15(19)17(10-14)22(23)24/h4-10H,1-3H3