S-Octyl p-toluenethiosulfonate

Base Information

• Chemical Name: S-Octyl p-toluenethiosulfonate
• CAS No.: 7559-53-7
• Molecular Formula: C15H24O2S2
• Molecular Weight: 300.4799
• NSC Number: 124769
• DSSTox Substance ID: DTXSID80997025
• Nikkaji Number: J48.051G
• Wikidata: Q82988971
• Mol file: 7559-53-7.mol

Synonyms:S-Octyl p-toluenethiosulfonate;7559-53-7;NSC 124769;BRN 2698946;p-Toluenesulfonic acid, thio-, S-octyl ester;DTXSID80997025;NSC124769;p-Toluenesulfonic acid, S-octyl ester;NSC-124769;S-Octyl 4-methylbenzene-1-sulfonothioate

Chemical Property of S-Octyl p-toluenethiosulfonate

Chemical Property:

• Vapor Pressure: 7.74E-07mmHg at 25°C
• Boiling Point: 418.8°Cat760mmHg
• Flash Point: 207.1°C
• PSA: 67.82000
• Density: 1.084g/cm³
• LogP: 5.85820
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 300.12177235
• Heavy Atom Count: 19
• Complexity: 312

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCSS(=O)(=O)C1=CC=C(C=C1)C

Technology Process of S-Octyl p-toluenethiosulfonate

There total 2 articles about S-Octyl p-toluenethiosulfonate 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:

1-bromo-octane (111-83-1) + potassium thiotosylate (28519-50-8) → n-Octyl-p-toluolthiolsulfonat (7559-53-7)

Guidance literature:

In water; acetone; Heating;

DOI:10.1021/jm00335a028

Reference yield:

sodium 4-methylbenzenesulfonothioate (3753-27-3) → n-Octyl-p-toluolthiolsulfonat (7559-53-7)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.1c03464

Reference yield: 89.0%

n-Octyl-p-toluolthiolsulfonat (7559-53-7) + triethyl phosphite (122-52-1) → O,O-diethyl S-n-octane phosphorothioate (20195-14-6)

Guidance literature:

In aq. phosphate buffer; dimethyl sulfoxide; at 20 ℃; for 0.0833333h; pH=7.4;

DOI:10.1021/acs.joc.1c01681

upstream raw materials:

1-bromo-octane

potassium thiotosylate

sodium 4-methylbenzenesulfonothioate

Downstream raw materials:

O,O-diethyl S-n-octane phosphorothioate