[4-methyl-2-(phenylcarbonyl)cyclohexa-1,4-dien-1-yl]-phenyl-iodanium; tris(fluoranyl)methanesulfonate

Systemtic Name: [4-methyl-2-(phenylcarbonyl)cyclohexa-1,4-dien-1-yl]-phenyl-iodanium; tris(fluoranyl)methanesulfonate Openeye Name: (2-benzoyl-4-methyl-cyclohexa-1,4-dien-1-yl)-phenyl-iodonium; trifluoromethanesulfonate CAS Name: (2-benzoyl-4-methyl-1-cyclohexa-1,4-dienyl)-phenyliodonium; trifluoromethanesulfonate IUPAC Name: (2-benzoyl-4-methylcyclohexa-1,4-dien-1-yl)-phenyliodanium; trifluoromethanesulfonate Traditional Name: (2-benzoyl-4-methyl-cyclohexa-1,4-dien-1-yl)-phenyl-iodonium triflate Formula: C21H18F3IO4S MolecularWeight: 550.3299

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CCC(=C(C1)C(=O)C2=CC=CC=C2)[I+]C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CCC(=C(C1)C(=O)C2=CC=CC=C2)[I+]C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C20H18IO.CHF3O3S/c1-15-12-13-19(21-17-10-6-3-7-11-17)18(14-15)20(22)16-8-4-2-5-9-16;2-1(3,4)8(5,6)7/h2-12H,13-14H2,1H3;(H,5,6,7)/q+1;/p-1