4-methylbenzenesulfonate; (2-methyl-4-oxidanylidene-2-propan-2-yl-3H-chromen-3-yl)-phenyl-iodanium

Systemtic Name: 4-methylbenzenesulfonate; (2-methyl-4-oxidanylidene-2-propan-2-yl-3H-chromen-3-yl)-phenyl-iodanium Openeye Name: (2-isopropyl-2-methyl-4-oxo-chroman-3-yl)-phenyl-iodonium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; (2-methyl-4-oxo-2-propan-2-yl-3,4-dihydro-2H-1-benzopyran-3-yl)-phenyliodonium IUPAC Name: 4-methylbenzenesulfonate; (2-methyl-4-oxo-2-propan-2-yl-3H-chromen-3-yl)-phenyliodanium Traditional Name: (2-isopropyl-4-keto-2-methyl-chroman-3-yl)-phenyl-iodonium tosylate Formula: C26H27IO5S MolecularWeight: 578.45905

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)C1(C(C(=O)C2=CC=CC=C2O1)[I+]C3=CC=CC=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)C1(C(C(=O)C2=CC=CC=C2O1)[I+]C3=CC=CC=C3)C

InChI

InChI=1S/C19H20IO2.C7H8O3S/c1-13(2)19(3)18(20-14-9-5-4-6-10-14)17(21)15-11-7-8-12-16(15)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h4-13,18H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1