Neopentyl 4-bromobenzenesulfonate

Base Information

• Chemical Name: Neopentyl 4-bromobenzenesulfonate
• CAS No.: 14248-15-8
• Molecular Formula: C11H15BrO3S
• Molecular Weight: 307.208
• DSSTox Substance ID: DTXSID50384347
• Wikidata: Q82176428
• Mol file: 14248-15-8.mol

Synonyms:Neopentyl 4-bromobenzenesulfonate;14248-15-8;2,2-dimethylpropyl 4-bromobenzenesulfonate;Neopentyl4-bromobenzenesulfonate;SCHEMBL3109088;DTXSID50384347;PVJBARUAGAVJSY-UHFFFAOYSA-N;MFCD00218765;AKOS015888462;BS-26542;CS-0211768;A885184;4-bromo-benzenesulfonic acid 2,2-dimethyl-propyl ester

Chemical Property of Neopentyl 4-bromobenzenesulfonate

Chemical Property:

• PSA: 51.75000
• LogP: 4.28130
• Storage Temp.: Room temperature.
• Solubility.: Dichloromethane, Diethyl Ether
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 305.99253
• Heavy Atom Count: 16
• Complexity: 305

Purity/Quality:

97% ^*data from raw suppliers

Neopentyl 4-Bromobenzenesulfonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)COS(=O)(=O)C1=CC=C(C=C1)Br
• Uses: Neopentyl 4-Bromobenzenesulfonate is an intermediate in synthesizing 5-Amino-3-(4-sulfonylphenyl)salicyclic Acid Sodium Salt (A629340), an impurity of mesalamine (M258100), which is the active metabolite of Sulfasalazine (S699084). Anti-inflammatory (gastrointestinal).

Technology Process of Neopentyl 4-bromobenzenesulfonate

There total 3 articles about Neopentyl 4-bromobenzenesulfonate 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: 98.0%

2,2-dimethyl-propanol-1 (75-84-3) + 4-bromobenzenesulfonyl chloride (98-58-8) → 4-bromo-benzenesulfonic acid 2,2-dimethylpropyl ester (14248-15-8)

Guidance literature:

With pyridine; In chloroform; at -5 - 20 ℃; for 1h;

DOI:10.1002/chem.201602233

Reference yield: 78.0%

2,2-dimethyl-propanol-1 (75-84-3) + 2,2-dimethyl-3-phenyl-1-propanol (13351-61-6) → 4-bromo-benzenesulfonic acid 2,2-dimethylpropyl ester (14248-15-8)

Guidance literature:

With pyridine; In chloroform; at 20 ℃; for 12h;

DOI:10.1016/j.tet.2004.03.072

Reference yield:

bromobenzene (108-86-1,52753-63-6) → 4-bromo-benzenesulfonic acid 2,2-dimethylpropyl ester (14248-15-8)

Guidance literature:

Multi-step reaction with 2 steps

1: chlorosulfonic acid / chloroform / 1.75 h / 0 - 20 °C

2: pyridine / dichloromethane / 12.5 h / 0 - 20 °C

With pyridine; chlorosulfonic acid; In dichloromethane; chloroform;

DOI:10.1021/ma402362w

upstream raw materials:

2,2-dimethyl-propanol-1

4-bromobenzenesulfonyl chloride

2,2-dimethyl-3-phenyl-1-propanol

bromobenzene

Downstream raw materials:

Neopentyl 2,4,6-tri-t-butylphenyl ether

2-methyl-but-2-ene

neopentyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonate

neopentyl 4-(2-thienyl)benzenesulfonate

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