4-methylbenzenesulfonate; [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium

Systemtic Name: 4-methylbenzenesulfonate; [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium Openeye Name: (4-tert-butoxyphenyl)-bis[3-(4-pyridylmethoxy)phenyl]sulfonium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfonium IUPAC Name: 4-methylbenzenesulfonate; [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[3-(pyridin-4-ylmethoxy)phenyl]sulfanium Traditional Name: (4-tert-butoxyphenyl)-bis[3-(4-pyridylmethoxy)phenyl]sulfonium tosylate Formula: C41H40N2O6S2 MolecularWeight: 720.8961

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)OC1=CC=C(C=C1)[S+](C2=CC=CC(=C2)OCC3=CC=NC=C3)C4=CC=CC(=C4)OCC5=CC=NC=C5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)OC1=CC=C(C=C1)[S+](C2=CC=CC(=C2)OCC3=CC=NC=C3)C4=CC=CC(=C4)OCC5=CC=NC=C5

InChI

InChI=1S/C34H33N2O3S.C7H8O3S/c1-34(2,3)39-28-10-12-31(13-11-28)40(32-8-4-6-29(22-32)37-24-26-14-18-35-19-15-26)33-9-5-7-30(23-33)38-25-27-16-20-36-21-17-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-23H,24-25H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1