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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.C1=CC(=CC=C1OCC2=CC=NC=C2)[S+](C3=CC=C(C=C3)OCC4=CC=NC=C4)C5=CC=C(C=C5)OCC6=CC=NC=C6

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.C1=CC(=CC=C1OCC2=CC=NC=C2)[S+](C3=CC=C(C=C3)OCC4=CC=NC=C4)C5=CC=C(C=C5)OCC6=CC=NC=C6

InChI

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