2,4,6-Tri-tert-butylbenzene-1-sulfonyl chloride

Base Information

• Chemical Name: 2,4,6-Tri-tert-butylbenzene-1-sulfonyl chloride
• CAS No.: 159539-19-2
• Molecular Formula: C₁₈H₂₉ClO₂S
• Molecular Weight: 344.946
• DSSTox Substance ID: DTXSID80565400
• Wikidata: Q82450474
• Mol file: 159539-19-2.mol

Synonyms:159539-19-2;2,4,6-Tri-tert-butylbenzene-1-sulfonyl chloride;Benzenesulfonyl chloride, 2,4,6-tris(1,1-dimethylethyl)-;2,4,6-tritert-butylbenzenesulfonyl chloride;DTXSID80565400;2,4,6-Tri-tert-butylbenzene-1-sulfonylchloride

Chemical Property of 2,4,6-Tri-tert-butylbenzene-1-sulfonyl chloride

Chemical Property:

• XLogP3: 7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 344.1576790
• Heavy Atom Count: 22
• Complexity: 459

Purity/Quality:

98%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)S(=O)(=O)Cl)C(C)(C)C

Technology Process of 2,4,6-Tri-tert-butylbenzene-1-sulfonyl chloride

There total 1 articles about 2,4,6-Tri-tert-butylbenzene-1-sulfonyl chloride 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: 25.0%

1-bromo-2,4,6-tri-tert-butylbenzene (3975-77-7) → 2,4,6-tris(1,1-dimethylethyl)benzenesulfonyl chloride (159539-19-2)

Guidance literature:

1-bromo-2,4,6-tri-tert-butylbenzene; With n-butyllithium; In tetrahydrofuran; hexane; at 0 ℃; for 1.5h;

With sulfuryl dichloride; In diethyl ether; hexane; at -78 - 20 ℃;

DOI:10.1002/anie.200906846

Reference yield:

2,4,6-tris(1,1-dimethylethyl)benzenesulfonyl chloride (159539-19-2) + N-[(2,4-dichlorophenyl)methyl]-4-piperidinecarboxamide (791012-39-0) → C31H44Cl2N2O3S (1155860-64-2)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 24h;

DOI:10.1016/j.bmcl.2008.09.066

Reference yield:

2,4,6-tris(1,1-dimethylethyl)benzenesulfonyl chloride (159539-19-2) + 4-bromo-3-(trifluoromethyl)aniline (393-36-2) → N-[4-bromo-3-(trifluoromethyl)phenyl]-2,4,6-tris(1-methylethyl)benzenesulfonamide (1229096-31-4)

Guidance literature:

With dmap; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1021/jm100447c

upstream raw materials:

1-bromo-2,4,6-tri-tert-butylbenzene

Downstream raw materials:

C₃₁H₄₄Cl₂N₂O₃S

N-[4-bromo-3-(trifluoromethyl)phenyl]-2,4,6-tris(1-methylethyl)benzenesulfonamide