Sulfonyldiacetic acid

Base Information

• Chemical Name: Sulfonyldiacetic acid
• CAS No.: 123-45-5
• Molecular Formula: C4H6 O6 S
• Molecular Weight: 182.154
• Hs Code.: 2917190090
• European Community (EC) Number: 808-349-8
• NSC Number: 93879
• UNII: S6Q6X09W62
• DSSTox Substance ID: DTXSID10294054
• Nikkaji Number: J5.541G
• Wikidata: Q27288738
• ChEMBL ID: CHEMBL1480578
• Mol file: 123-45-5.mol

Synonyms:Sulfonyldiacetic acid;Carboxymethanesulfonyl-acetic acid;123-45-5;Sulfonediacetic acid;Bis(carboxymethyl) sulfone;2,2'-sulfonyldiacetic acid;Acetic acid, 2,2'-sulfonylbis-;Sulfonyldiacetic acid [MI];2-(carboxymethylsulfonyl)acetic acid;NSC-93879;Acetic acid, sulfonyldi-;2-(carboxymethanesulfonyl)acetic acid;NSC-227873;UNII-S6Q6X09W62;S6Q6X09W62;2,2'-Sulfonylbisacetic acid;Acetic acid,2'-sulfonylbis-;MLS000032899;SCHEMBL830748;Carboxymethanesulfonyl-aceticacid;CHEMBL1480578;DTXSID10294054;HMS2161A23;NSC93879;AKOS000519743;CCG-115198;SMR000012029;BB 0255110;EN300-138880;Dimethylenesulfone-.alpha.,.alpha.'-dicarboxylic acid;Q27288738;Z1198149360

Chemical Property of Sulfonyldiacetic acid

Chemical Property:

• Vapor Pressure: 7.29E-16mmHg at 25°C
• Melting Point: 182°
• Refractive Index: 1.5300 (estimate)
• Boiling Point: 598.4°Cat760mmHg
• PKA: 1.92±0.10(Predicted)
• Flash Point: 315.7°C
• PSA: 117.12000
• Density: 1.737g/cm³
• LogP: -0.34880
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 181.98850908
• Heavy Atom Count: 11
• Complexity: 235

Purity/Quality:

98%min ^*data from raw suppliers

2-(Carboxymethanesulfonyl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)O)S(=O)(=O)CC(=O)O
• Uses: Detection of barium, lead, mercury and silver.

Technology Process of Sulfonyldiacetic acid

There total 3 articles about Sulfonyldiacetic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 72.0%

thiodiacetic acid (123-93-3) → 2,2'-sulfinyldiacetic acid (33388-14-6) + sulfonyldiacetic acid (123-45-5)

Guidance literature:

With dihydrogen peroxide; acetic acid; In water; acetone;

DOI:10.1023/A:1024416829619

Reference yield:

thiodiacetic acid (123-93-3) → sulfonyldiacetic acid (123-45-5) + oxalic acid (144-62-7,97993-78-7)

Guidance literature:

With potassium permanganate; alkyl carbonate; faellt durch Calciumchlorid die gebildete Oxalsaeure aus und dann durch Bariumchlorid die Sulfondiessigsaeure; das Bariumsalz wird durch verd.Schwefelsaeure zerlegt;

DOI:10.1111/j.1365-2621.2003.tb05757.x

Reference yield:

3,4,5,6-tetrathia-octanedioic acid (16002-32-7) + bromine (7726-95-6) → sulfonyldiacetic acid (123-45-5) + sulfuric acid (7664-93-9)

Guidance literature:

upstream raw materials:

thiodiacetic acid

3,4,5,6-tetrathia-octanedioic acid

bromine

Downstream raw materials:

3,5-di-p-tolyl-thiomorpholine-1,1-dioxide

carbon dioxide

sulfuric acid

Bis-[3,5-bis-(3,4-dichloro-phenyl)-1,1-dioxo-1λ⁶-thiomorpholin-4-yl]-methanone

Refernces

• 1、 Loven. "-". . p. 2819. Retrieved 1884.