p-Cresol sulfate

Base Information

• Chemical Name: p-Cresol sulfate
• CAS No.: 3233-58-7
• Molecular Formula: C7H8O4S
• Molecular Weight: 188.204
• Hs Code.: 2902909090
• UNII: 56M34ZQY1S
• ChEMBL ID: CHEMBL4551850
• DSSTox Substance ID: DTXSID80404921
• Metabolomics Workbench ID: 41436
• Nikkaji Number: J1.969.563H
• Wikidata: Q27156456
• Mol file: 3233-58-7.mol

Synonyms:4-cresol sulfate;4-cresol sulphate;p-cresol sulfate;p-cresol sulphate;p-cresylsulfate;sulfuric acid, mono(4-methylphenyl) ester

Chemical Property of p-Cresol sulfate

Chemical Property:

• PSA: 71.98000
• LogP: 2.25740
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 188.01432991
• Heavy Atom Count: 12
• Complexity: 220

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)OS(=O)(=O)O

Technology Process of p-Cresol sulfate

There total 7 articles about p-Cresol sulfate 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:

p-cresol (106-44-5) → p-cresol sulfate (3233-58-7)

Guidance literature:

With chlorosulphuric acid; chloroform; at -10 ℃;

DOI:10.1039/jr9330000337

Reference yield:

potassium p-cresolate (1192-96-7) → p-cresol sulfate (3233-58-7)

Guidance literature:

With potassium pyrosulfate;

Reference yield:

p-cresol (106-44-5) → p-cresol sulfate (3233-58-7)

Guidance literature:

With chloroform;

DOI:10.1017/S0317167100001578

upstream raw materials:

p-cresol

trimethyl-sulfo-ammonium betaine

potassium p-cresolate

pyridine

Downstream raw materials:

p-cresol

4-hydroxy-benzoic acid

ethyl 2-(3-bromo-2-chloro-4,5-difluorobenzoyl)acetate

4-hydroxy-toluene-3-sulfonic acid

Refernces

• 1、 Cho, Joo-Youn,Matsubara, Tsutomu,Kang, Dong Wook,Ahn, Sung-Hoon,Krausz, Kristopher W.,Idle, Jeffrey R.,Luecke, Hans,Gonzalez, Frank J.. "Urinary metabolomics in Fxr-null mice reveals activated adaptive metabolic pathways upon bile acid challenge". . p. 1063 - 1074. Retrieved 2010.