4-methylbenzenesulfonate; [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethoxy]phenyl]-dipyridin-3-yl-sulfanium

Systemtic Name: 4-methylbenzenesulfonate; [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxidanylidene-ethoxy]phenyl]-dipyridin-3-yl-sulfanium Openeye Name: [4-(2-tert-butoxy-2-oxo-ethoxy)phenyl]-bis(3-pyridyl)sulfonium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis(3-pyridinyl)sulfonium IUPAC Name: 4-methylbenzenesulfonate; [4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dipyridin-3-ylsulfanium Traditional Name: [4-(2-tert-butoxy-2-keto-ethoxy)phenyl]-bis(3-pyridyl)sulfonium tosylate Formula: C29H30N2O6S2 MolecularWeight: 566.6883

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)OC(=O)COC1=CC=C(C=C1)[S+](C2=CN=CC=C2)C3=CN=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)OC(=O)COC1=CC=C(C=C1)[S+](C2=CN=CC=C2)C3=CN=CC=C3

InChI

InChI=1S/C22H23N2O3S.C7H8O3S/c1-22(2,3)27-21(25)16-26-17-8-10-18(11-9-17)28(19-6-4-12-23-14-19)20-7-5-13-24-15-20;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1