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

Systemtic Name: 4-methylbenzenesulfonate; [(E)-4-oxidanylidene-2-[(phenylmethyl)amino]pent-2-en-3-yl]-phenyl-iodanium Openeye Name: [(E)-1-acetyl-2-(benzylamino)prop-1-enyl]-phenyl-iodonium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; [(E)-4-oxo-2-[(phenylmethyl)amino]pent-2-en-3-yl]-phenyliodonium IUPAC Name: [(E)-2-(benzylamino)-4-oxopent-2-en-3-yl]-phenyliodanium; 4-methylbenzenesulfonate Traditional Name: [(E)-1-acetyl-2-(benzylamino)prop-1-enyl]-phenyl-iodonium tosylate Formula: C25H26INO4S MolecularWeight: 563.44771

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=C(C(=O)C)[I+]C1=CC=CC=C1)NCC2=CC=CC=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C/C(=C(/C(=O)C)\[I+]C1=CC=CC=C1)/NCC2=CC=CC=C2

InChI

InChI=1S/C18H18INO.C7H8O3S/c1-14(20-13-16-9-5-3-6-10-16)18(15(2)21)19-17-11-7-4-8-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,13H2,1-2H3;2-5H,1H3,(H,8,9,10)