Pentyl benzenesulfonate

Base Information

• Chemical Name: Pentyl benzenesulfonate
• CAS No.: 80-45-5
• Molecular Formula: C11H16O3S
• Molecular Weight: 228.312
• DSSTox Substance ID: DTXSID50498392
• Wikidata: Q82348401
• Mol file: 80-45-5.mol

Synonyms:pentyl benzenesulfonate;80-45-5;Benzenesulfonic acid, pentyl ester;starbld0029137;SCHEMBL537767;DTXSID50498392;AKOS030254232

Chemical Property of Pentyl benzenesulfonate

Chemical Property:

• PSA: 51.75000
• LogP: 3.66290
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 228.08201554
• Heavy Atom Count: 15
• Complexity: 248

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOS(=O)(=O)C1=CC=CC=C1

Technology Process of Pentyl benzenesulfonate

There total 2 articles about Pentyl benzenesulfonate 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: 92.0%

pentan-1-ol (71-41-0) + benzenesulfonyl chloride (98-09-9) → pentyl benzenesulfonate (80-45-5)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/jacs.5b12308

Reference yield:

→ pentyl benzenesulfonate (80-45-5)

Guidance literature:

n-Pentanol, C6H5-SO2-Cl, NaOH, Phasentransferkat.;

DOI:10.1055/s-1979-28848

Reference yield: 96.0%

pentyl benzenesulfonate (80-45-5) → amyl iodide (628-17-1) + thiophenol (108-98-5)

Guidance literature:

With iodine; triphenylphosphine; In benzene; for 0.166667h; Heating;

DOI:10.1246/bcsj.56.3802

upstream raw materials:

pentan-1-ol

benzenesulfonyl chloride

Downstream raw materials:

thiophenol

amyl iodide

Refernces

• 1、 Quinn, Ryan K.,K?nst, Zef A.,Michalak, Sharon E.,Schmidt, Yvonne,Szklarski, Anne R.,Flores, Alex R.,Nam, Sangkil,Horne, David A.,Vanderwal, Christopher D.,Alexanian, Erik J.. "Site-Selective Aliphatic C-H Chlorination Using N-Chloroamides Enables a Synthesis of Chlorolissoclimide". supporting information. p. 696 - 702. Retrieved 2016/02/03.
• 2、 Oae, Shigeru,Togo, Hideo. "Reduction of Sulfonic Acids and Related Organosulfur Compounds with Triphenylphosphine-Iodine System". . p. 3802 - 3812. Retrieved 2007/10/02.