1-Ethyl 4-sulfobenzoate

Base Information

• Chemical Name: 1-Ethyl 4-sulfobenzoate
• CAS No.: 14844-81-6
• Molecular Formula: C₉H₁₀O₅S
• Molecular Weight: 230.241
• DSSTox Substance ID: DTXSID101313821
• Mol file: 14844-81-6.mol

Synonyms:1-Ethyl 4-sulfobenzoate;SCHEMBL11292601;DTXSID101313821;14844-81-6

Chemical Property of 1-Ethyl 4-sulfobenzoate

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 230.02489459
• Heavy Atom Count: 15
• Complexity: 308

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)O

Technology Process of 1-Ethyl 4-sulfobenzoate

There total 3 articles about 1-Ethyl 4-sulfobenzoate 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: 60.0%

4-iodobenzoic acid ethyl ester (51934-41-9) → 4-(ethoxycarbonyl)benzenesulfonic acid (14844-81-6)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; Aminoiminomethanesulfinic acid; In dimethyl sulfoxide; at 100 ℃; for 14h; Green chemistry;

DOI:10.1039/d0gc03135f

Reference yield:

C8H5O6S(1-)*Na(1+) → 4-(ethoxycarbonyl)benzenesulfonic acid (14844-81-6)

Guidance literature:

With hydrogenchloride; In water; at 60 ℃; pH=5.5;

Reference yield:

ethanol (64-17-5) + 4-sulphobenzoic acid (636-78-2,97993-77-6) → 4-(ethoxycarbonyl)benzenesulfonic acid (14844-81-6)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

ethanol

4-sulphobenzoic acid

4-iodobenzoic acid ethyl ester

Downstream raw materials:

potassium 4-ethoxycarbonylbenzenesulfonate