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

Systemtic Name: 2,4-dimethylbenzenesulfonate; tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium Openeye Name: 2,4-dimethylbenzenesulfonate; tris[4-(2-pyridylmethoxy)phenyl]sulfonium CAS Name: 2,4-dimethylbenzenesulfonate; tris[4-(2-pyridinylmethoxy)phenyl]sulfonium IUPAC Name: 2,4-dimethylbenzenesulfonate; tris[4-(pyridin-2-ylmethoxy)phenyl]sulfanium Traditional Name: 2,4-dimethylbesylate; tris[4-(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=C(C=C2)[S+](C3=CC=C(C=C3)OCC4=CC=CC=N4)C5=CC=C(C=C5)OCC6=CC=CC=N6

Isomeric SMILES

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

InChI

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