Analyte Name

Rigosertib-d6

Molecular Formula

C21 D6 H19 N O8 S

Molecular Weight

457.527

Accurate Mass

457.168

SMILES

[2H]c1c([2H])c(OC([2H])([2H])[2H])c(NCC(=O)O)c([2H])c1CS(=O)(=O)\C=C\c2c(OC)cc(OC)cc2OC

InChI

InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+/i2D3,5D,6D,9D

IUPAC

2-[2,4,5-trideuterio-6-(trideuteriomethoxy)-3-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid

Unlabelled CAS Number

592542-59-1

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat