4-ethylbenzenesulfonate; tris[3-(pyridin-4-ylmethoxy)phenyl]sulfanium

Systemtic Name: 4-ethylbenzenesulfonate; tris[3-(pyridin-4-ylmethoxy)phenyl]sulfanium Openeye Name: 4-ethylbenzenesulfonate; tris[3-(4-pyridylmethoxy)phenyl]sulfonium CAS Name: 4-ethylbenzenesulfonate; tris[3-(pyridin-4-ylmethoxy)phenyl]sulfonium IUPAC Name: 4-ethylbenzenesulfonate; tris[3-(pyridin-4-ylmethoxy)phenyl]sulfanium Traditional Name: 4-ethylbesylate; tris[3-(4-pyridylmethoxy)phenyl]sulfonium Formula: C44H39N3O6S2 MolecularWeight: 769.92696

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC(=CC(=C1)[S+](C2=CC=CC(=C2)OCC3=CC=NC=C3)C4=CC=CC(=C4)OCC5=CC=NC=C5)OCC6=CC=NC=C6

Isomeric SMILES

CCC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC(=CC(=C1)[S+](C2=CC=CC(=C2)OCC3=CC=NC=C3)C4=CC=CC(=C4)OCC5=CC=NC=C5)OCC6=CC=NC=C6

InChI

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