phenyl-[4-(4-tridecylphenyl)iodoniophenyl]iodanium; tris(fluoranyl)methanesulfonate

Systemtic Name: phenyl-[4-(4-tridecylphenyl)iodoniophenyl]iodanium; tris(fluoranyl)methanesulfonate Openeye Name: phenyl-[4-(4-tridecylphenyl)iodoniophenyl]iodonium; trifluoromethanesulfonate CAS Name: phenyl-[4-(4-tridecylphenyl)iodoniophenyl]iodonium; trifluoromethanesulfonate IUPAC Name: phenyl-[4-(4-tridecylphenyl)iodoniophenyl]iodanium; trifluoromethanesulfonate Traditional Name: phenyl-[4-(4-tridecylphenyl)iodoniophenyl]iodonium ditriflate Formula: C33H40F6I2O6S2 MolecularWeight: 964.596459

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)[I+]C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)[I+]C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C31H40I2.2CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-27-19-21-29(22-20-27)33-31-25-23-30(24-26-31)32-28-17-14-12-15-18-28;2*2-1(3,4)8(5,6)7/h12,14-15,17-26H,2-11,13,16H2,1H3;2*(H,5,6,7)/q+2;;/p-2