Methyl 4-(sulfamoylmethyl)benzoate

Base Information

• Chemical Name: Methyl 4-(sulfamoylmethyl)benzoate
• CAS No.: 110654-40-5
• Molecular Formula: C9H11NO4S
• Molecular Weight: 229.257
• DSSTox Substance ID: DTXSID50473568
• Nikkaji Number: J1.817.750A
• Wikidata: Q82303055
• Mol file: 110654-40-5.mol

Synonyms:Methyl 4-(sulfamoylmethyl)benzoate;110654-40-5;Benzoic acid, 4-[(aminosulfonyl)methyl]-, methyl ester;SCHEMBL22193540;DTXSID50473568;Methyl4-(sulfamoylmethyl)benzoate;AKOS005134148;BS-25504;CS-0207665;EN300-52331;Z400264372

Chemical Property of Methyl 4-(sulfamoylmethyl)benzoate

Chemical Property:

• Boiling Point: 422.8±55.0 °C(Predicted)
• PSA: 94.84000
• Density: 1.361±0.06 g/cm3(Predicted)
• LogP: 2.04280
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.04087901
• Heavy Atom Count: 15
• Complexity: 312

Purity/Quality:

99% ^*data from raw suppliers

Methyl4-(Sulfamoylmethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)CS(=O)(=O)N

Technology Process of Methyl 4-(sulfamoylmethyl)benzoate

There total 6 articles about Methyl 4-(sulfamoylmethyl)benzoate 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: 71.0%

Methyl 4-(bromomethyl)benzoate (2417-72-3) → methyl 4-(sulfamoylmethyl)benzoate (110654-40-5)

Guidance literature:

Methyl 4-(bromomethyl)benzoate; With sodium 3-methoxy-3-oxo-propane-1-sulfinate; In dimethyl sulfoxide; at 20 ℃;

With sodium methylate; In methanol; dimethyl sulfoxide; at 20 ℃; for 0.25h;

With sodium acetate; hydroxylamine-O-sulfonic acid; In water; at 20 ℃; for 20h;

DOI:10.1016/S0040-4039(02)02073-7

Reference yield:

4-[(chlorosulfonyl)methyl]benzoic acid methyl ester (130047-14-2) → methyl 4-(sulfamoylmethyl)benzoate (110654-40-5)

Guidance literature:

With ammonia; In dichloromethane; at 0 - 20 ℃; for 12.5h;

Reference yield:

p-Chlorocarbonylbenzylsulphonyl chloride → methyl 4-(sulfamoylmethyl)benzoate (110654-40-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 47 percent / aq. NH₃ / benzene; CHCl₃

2: 96 percent / 3N aq. NaOH / 24 h / 80 °C

3: conc.H₂SO₄ / 24 h / 65 °C

With ammonium hydroxide; sodium hydroxide; sulfuric acid; In chloroform; benzene;

DOI:10.1002/jhet.5570230620

upstream raw materials:

Methyl 4-(bromomethyl)benzoate

4-Sulfamoylmethyl-benzamide

Sodium; (4-carboxy-phenyl)-methanesulfonate

4-[(chlorosulfonyl)methyl]benzoic acid methyl ester

Downstream raw materials:

C₃₀H₃₃N₃O₁₂S₃