5-[(Benzylsulfonyl)methyl]-2-furoic acid

Base Information

• Chemical Name: 5-[(Benzylsulfonyl)methyl]-2-furoic acid
• CAS No.: 100397-64-6
• Molecular Formula: C₁₃H₁₂O₅S
• Molecular Weight: 280.301
• DSSTox Substance ID: DTXSID60353286
• Wikidata: Q82130774
• Mol file: 100397-64-6.mol

Synonyms:100397-64-6;5-(benzylsulfonylmethyl)furan-2-carboxylic Acid;5-[(benzylsulfonyl)methyl]-2-furoic acid;5-((benzylsulfonyl)methyl)furan-2-carboxylic acid;5-Phenylmethanesulfonylmethyl-furan-2-carboxylic acid;5-(PHENYLMETHANESULFONYLMETHYL)FURAN-2-CARBOXYLIC ACID;5-[(benzylsulfonyl)methyl]furan-2-carboxylic acid;starbld0014621;DTXSID60353286;BBL029617;STK386520;AKOS000510500;VS-09325;CS-0329939;EC-000.1559

Chemical Property of 5-[(Benzylsulfonyl)methyl]-2-furoic acid

Chemical Property:

• Vapor Pressure: 9.08E-14mmHg at 25°C
• Boiling Point: 568.6°C at 760 mmHg
• Flash Point: 297.7°C
• PSA: 92.96000
• Density: 1.406g/cm³
• LogP: 3.17360
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 280.04054465
• Heavy Atom Count: 19
• Complexity: 405

Purity/Quality:

99% ^*data from raw suppliers

5-((BENZYLSULFONYL)METHYL)FURAN-2-CARBOXYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CS(=O)(=O)CC2=CC=C(O2)C(=O)O

Technology Process of 5-[(Benzylsulfonyl)methyl]-2-furoic acid

There total 3 articles about 5-[(Benzylsulfonyl)methyl]-2-furoic acid 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:

5-(benzylmercapto-methyl)-furan-2-carboxylic acid (91903-26-3) → 5-(toluene-α-sulfonylmethyl)-furan-2-carboxylic acid (100397-64-6)

Guidance literature:

With dihydrogen peroxide; acetic acid;

Reference yield:

5-Chloromethyl-furan-2-carboxylic acid ethyl ester (2528-00-9) → 5-(toluene-α-sulfonylmethyl)-furan-2-carboxylic acid (100397-64-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aq.-ethanolic NaOH-solution

2: acetic acid; aqueous hydrogen peroxide

With sodium hydroxide; dihydrogen peroxide; acetic acid;

Reference yield:

S-benzylisothiourea hydrochloride (538-28-3,860511-29-1) → 5-(toluene-α-sulfonylmethyl)-furan-2-carboxylic acid (100397-64-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aq.-ethanolic NaOH-solution

2: acetic acid; aqueous hydrogen peroxide

With sodium hydroxide; dihydrogen peroxide; acetic acid;

upstream raw materials:

5-(benzylmercapto-methyl)-furan-2-carboxylic acid

5-Chloromethyl-furan-2-carboxylic acid ethyl ester

S-benzylisothiourea hydrochloride