Sodium 2-((2-Ethyl-6-methylphenyl)amino)-2-oxoethanesulfonate-d11

CAS: 1173021-76-5

Ref. TR-S699329

Product Information

• Name: Sodium 2-((2-Ethyl-6-methylphenyl)amino)-2-oxoethanesulfonate-d11
• Synonyms: [2-oxo-2-[3,4,5-trideuterio-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trideuteriomethyl)anilino]ethyl]sulfonyloxysodium

Description

Applications Sodium 2-((2-Ethyl-6-methylphenyl)amino)-2-oxoethanesulfonate-d11 is deuterium labelled form of Sodium 2-((2-Ethyl-6-methylphenyl)amino)-2-oxoethanesulfonate (S699328), which is a metabolite of herbicide Acetochlor (A162500), found in surface water and groundwater.
References Thurman, E., et al.: J. Chromatogr. A, 957, 3 (2002); Thurman, E., et al.: ACS Symp. Ser., 850, 128 (2003); Hamer, K., Freudenberger, U.: Wasser und Abfall, 13, 42 (2011); Reemtsma, T., et al.: J. Chromatogr. A, 1271, 95 (2013);

• Brand: TRC

Chemical properties

• Molecular weight: 290.356
• Formula: C₁₁D₁₁H₃NNaO₄S
• Color/Form: Neat
• InChI: InChI=1S/C11H15NO4S.Na/c1-3-9-6-4-5-8(2)11(9)12-10(13)7-17(14,15)16;/h4-6H,3,7H2,1-2H3,(H,12,13)(H,14,15,16);/q;+1/p-1/i1D3,2D3,3D2,4D,5D,6D
• InChI key: InChIKey=WWFKJLARXKHBKN-WQTMNAJCSA-M
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c(NC(=O)CS(=O)(=O)O[Na])c(C([2H])([2H])C([2H])([2H])[2H])c1[2H]