4,4'-Di-N-acetylamino-diphenylsulfoxide-d8

Base Information

• Chemical Name: 4,4'-Di-N-acetylamino-diphenylsulfoxide-d8
• CAS No.: 557794-36-2
• Molecular Formula: C16H8D8N2O3S
• Molecular Weight: 324.42
• DSSTox Substance ID: DTXSID40447834
• Wikidata: Q82266725
• Mol file: 557794-36-2.mol

Synonyms:4,4'-Di-N-acetylamino-diphenylsulfoxide-d8;557794-36-2;N-[4-(4-acetamido-2,3,5,6-tetradeuteriophenyl)sulfinyl-2,3,5,6-tetradeuteriophenyl]acetamide;DTXSID40447834;AKOS030242438;CS-T-52366;4,4/'-Di-N-acetylamino-diphenylsulfoxide-d8

Chemical Property of 4,4'-Di-N-acetylamino-diphenylsulfoxide-d8

Chemical Property:

• Melting Point: 289-291°C
• PSA: 101.46000
• LogP: 4.93480
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 324.13837752
• Heavy Atom Count: 22
• Complexity: 387

Purity/Quality:

98% ^*data from raw suppliers

4,4’-Di-N-acetylamino-diphenylsulfoxide-d8 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)NC(=O)C
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1NC(=O)C)[2H])[2H])S(=O)C2=C(C(=C(C(=C2[2H])[2H])NC(=O)C)[2H])[2H])[2H]
• Uses: Isotopically labelled intermediate of Dapsone Isotopically labelled intermediate of Dapsone.

Technology Process of 4,4'-Di-N-acetylamino-diphenylsulfoxide-d8

There total 2 articles about 4,4'-Di-N-acetylamino-diphenylsulfoxide-d8 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: 91.0%

acetanilide-d5 (15826-91-2) → C16H8(2)H8N2O3S (557794-36-2)

Guidance literature:

With carbon disulfide; aluminum (III) chloride; thionyl chloride; for 6h; Reflux;

DOI:10.1021/ma5022506

Reference yield:

aniline-d5 (4165-61-1) → C16H8(2)H8N2O3S (557794-36-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / 0.5 h / Heating

2: 70 percent / SOCl₂; AlCl₃ / CS₂ / 6 h / Heating

With aluminium trichloride; thionyl chloride; In carbon disulfide;

DOI:10.1002/jlcr.649

Reference yield: 89.0%

C16H8(2)H8N2O3S (557794-36-2) → C16H8(2)H8N2O4S (557794-37-3)

Guidance literature:

With dihydrogen peroxide; In acetic acid; at 20 - 50 ℃; for 5h;

DOI:10.1021/ma5022506

upstream raw materials:

acetanilide-d5

aniline-d5

Downstream raw materials:

C₁₆H₈⁽²⁾H₈N₂O₄S

dapsone-D₈

Refernces

• 1、 Gannett, Peter M.,Johnson II, Edward M.,Grimes, Michael A.,Myers, Alan L.,Deavers III, Robert E.,Tracy, Timothy S.. "Synthesis of deuterated 4, 4′-diaminodiphenylsulfone (Dapsone) and related analogs". . p. 107 - 114. Retrieved 2007/10/03.