dicalcium 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

Systemtic Name: dicalcium 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide Openeye Name: dicalcium 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CAS Name: dicalcium 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide IUPAC Name: dicalcium 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide Traditional Name: dicalcium 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide Formula: C17H14Ca2F3N3O2S+4 MolecularWeight: 461.52817

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F.[Ca+2].[Ca+2]

Isomeric SMILES

CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F.[Ca+2].[Ca+2]

InChI

InChI=1S/C17H14F3N3O2S.2Ca/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;;/h2-10H,1H3,(H2,21,24,25);;/q;2*+2