2,4-dimethylbenzenesulfonate; tris[3-(pyridin-2-ylmethoxy)phenyl]sulfanium

Systemtic Name: 2,4-dimethylbenzenesulfonate; tris[3-(pyridin-2-ylmethoxy)phenyl]sulfanium Openeye Name: 2,4-dimethylbenzenesulfonate; tris[3-(2-pyridylmethoxy)phenyl]sulfonium CAS Name: 2,4-dimethylbenzenesulfonate; tris[3-(2-pyridinylmethoxy)phenyl]sulfonium IUPAC Name: 2,4-dimethylbenzenesulfonate; tris[3-(pyridin-2-ylmethoxy)phenyl]sulfanium Traditional Name: 2,4-dimethylbesylate; tris[3-(2-pyridylmethoxy)phenyl]sulfonium Formula: C44H39N3O6S2 MolecularWeight: 769.92696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.C1=CC=NC(=C1)COC2=CC(=CC=C2)[S+](C3=CC=CC(=C3)OCC4=CC=CC=N4)C5=CC=CC(=C5)OCC6=CC=CC=N6

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.C1=CC=NC(=C1)COC2=CC(=CC=C2)[S+](C3=CC=CC(=C3)OCC4=CC=CC=N4)C5=CC=CC(=C5)OCC6=CC=CC=N6

InChI

InChI=1S/C36H30N3O3S.C8H10O3S/c1-4-19-37-28(10-1)25-40-31-13-7-16-34(22-31)43(35-17-8-14-32(23-35)41-26-29-11-2-5-20-38-29)36-18-9-15-33(24-36)42-27-30-12-3-6-21-39-30;1-6-3-4-8(7(2)5-6)12(9,10)11/h1-24H,25-27H2;3-5H,1-2H3,(H,9,10,11)/q+1;/p-1