Octanesulfonic acid, thio-, S-octyl ester

Base Information

• Chemical Name: Octanesulfonic acid, thio-, S-octyl ester
• CAS No.: 7651-62-9
• Molecular Formula: C16H34O2S2
• Molecular Weight: 322.577
• NSC Number: 124774
• DSSTox Substance ID: DTXSID70227323
• Nikkaji Number: J42.516H
• Wikidata: Q83107028
• Mol file: 7651-62-9.mol

Synonyms:S-Octyl octanethiosulfonate;1-Octanesulfonothioic acid, S-octyl ester;7651-62-9;OCTANESULFONIC ACID, THIO-, S-OCTYL ESTER;NSC 124774;BRN 1911742;SCHEMBL6370273;DTXSID70227323;Octanesulfonic acid, S-octyl ester;NSC124774;NSC-124774;1-Octanethiosulfonic acid S-octyl ester;LS-97937

Chemical Property of Octanesulfonic acid, thio-, S-octyl ester

Chemical Property:

• Vapor Pressure: 1.03E-07mmHg at 25°C
• Boiling Point: 445.6°Cat760mmHg
• Flash Point: 223.3°C
• PSA: 67.82000
• Density: 0.984g/cm³
• LogP: 6.85120
• XLogP3: 6.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 15
• Exact Mass: 322.20002267
• Heavy Atom Count: 20
• Complexity: 281

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCSS(=O)(=O)CCCCCCCC

Technology Process of Octanesulfonic acid, thio-, S-octyl ester

There total 4 articles about Octanesulfonic acid, thio-, S-octyl ester 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: 97.5%

Octanethiol (111-88-6) → 1-chlorooctanesulphonyl chloride (4127-28-0) + 1-octanesulfinic acid (3944-71-6) + octane-1-sulfonyl chloride (7795-95-1) + S-octyl octane-1-sulfonothiolate (7651-62-9) + Octanesulfinyl chloride (72394-49-1)

Guidance literature:

With water; chlorine; Industry scale;

Reference yield: 97.0%

Octanethiol (111-88-6) → 6-methylheptane-1-sulfonyl chloride + 1-chlorooctanesulphonyl chloride (4127-28-0) + 1-chlorooctanesulphinyl chloride + 1-octanesulfinic acid (3944-71-6) + octane-1-sulfonyl chloride (7795-95-1) + 1-octanesulfonic acid (3944-72-7) + S-octyl octane-1-sulfonothiolate (7651-62-9)

Guidance literature:

With hydrogenchloride; water; chlorine; at 6 - 20 ℃; for 6 - 9h; Industry scale;

Reference yield: 14.0%

Octanethiol (111-88-6) + thiophenol (108-98-5) → S-Phenyl benzenethiosulfonate (1212-08-4) + S-octyl octane-1-sulfonothiolate (7651-62-9) + S-octyl benzenesulfonothioate

Guidance literature:

With copper(l) iodide; 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine; oxygen; In tetrahydrofuran; at 65 ℃; for 18h; under 760.051 Torr;

DOI:10.1002/adsc.201500785

upstream raw materials:

Octanethiol

thiophenol

Downstream raw materials:

1-Iodooctane

dioctyl disulfide

Refernces

• 1、 -. "Method for making alkanesulphonyl chlorides". Page 2-3. . Retrieved 2008/06/13.