4-methylbenzenesulfonate; [(E)-1-oxidanylidene-1-phenyl-3-[(phenylmethyl)amino]but-2-en-2-yl]-phenyl-iodanium

Systemtic Name: 4-methylbenzenesulfonate; [(E)-1-oxidanylidene-1-phenyl-3-[(phenylmethyl)amino]but-2-en-2-yl]-phenyl-iodanium Openeye Name: [(E)-1-benzoyl-2-(benzylamino)prop-1-enyl]-phenyl-iodonium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; [(E)-1-oxo-1-phenyl-3-[(phenylmethyl)amino]but-2-en-2-yl]-phenyliodonium IUPAC Name: [(E)-3-(benzylamino)-1-oxo-1-phenylbut-2-en-2-yl]-phenyliodanium; 4-methylbenzenesulfonate Traditional Name: [(E)-1-benzoyl-2-(benzylamino)prop-1-enyl]-phenyl-iodonium tosylate Formula: C30H28INO4S MolecularWeight: 625.51709

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=C(C(=O)C1=CC=CC=C1)[I+]C2=CC=CC=C2)NCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C/C(=C(/C(=O)C1=CC=CC=C1)\[I+]C2=CC=CC=C2)/NCC3=CC=CC=C3

InChI

InChI=1S/C23H20INO.C7H8O3S/c1-18(25-17-19-11-5-2-6-12-19)22(24-21-15-9-4-10-16-21)23(26)20-13-7-3-8-14-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-16H,17H2,1H3;2-5H,1H3,(H,8,9,10)