methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzoate

Systemtic Name: methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzoate Openeye Name: methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzoate CAS Name: 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1-pyrazol-1-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzoate Traditional Name: 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzoic acid methyl ester Formula: C18H15F3N3O4S+ MolecularWeight: 426.38961

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)[N+]2(C=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(=O)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)[N+]2(C=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(=O)N

InChI

InChI=1S/C18H15F3N3O4S/c1-28-17(25)12-2-4-13(5-3-12)24(11-10-16(23-24)18(19,20)21)14-6-8-15(9-7-14)29(22,26)27/h2-11H,1H3,(H2,22,26,27)/q+1