Methyl 2-[(methylsulfonyl)amino]benzoate

Base Information

• Chemical Name: Methyl 2-[(methylsulfonyl)amino]benzoate
• CAS No.: 716-41-6
• Molecular Formula: C₉H₁₁NO₄S
• Molecular Weight: 229.257
• Hs Code.: 2935909099
• DSSTox Substance ID: DTXSID701347874
• ChEMBL ID: CHEMBL1361780
• Mol file: 716-41-6.mol

Synonyms:methyl 2-[(methylsulfonyl)amino]benzoate;methyl 2-methanesulfonamidobenzoate;716-41-6;methyl 2-(methanesulfonamido)benzoate;Methyl 2-(methylsulfonamido)benzoate;MLS002240606;Maybridge1_001274;Oprea1_453184;Oprea1_498177;SCHEMBL647703;CHEMBL1361780;HMS545B20;methyl2-methanesulfonamidobenzoate;CHEBI:167741;QZFHUYKVZFZBSL-UHFFFAOYSA-N;DTXSID701347874;HMS2204A21;HMS3328C04;KUC103307N;methyl 2-(methanesulonamido)benzoate;MFCD00034026;STK011184;AKOS000383777;SB80351;NCGC00187063-01;BS-32727;SMR001308273;BB 0242776;CS-0455183;2-Methanesulfonylaminobenzoic acid methyl ester;D79926;EN300-318988;2-Methanesulfonylamino-benzoic acid methyl ester;SR-01000478036;SR-01000478036-1

Chemical Property of Methyl 2-[(methylsulfonyl)amino]benzoate

Chemical Property:

• Melting Point: 89-90 °C
• Boiling Point: 361.7±44.0 °C(Predicted)
• PKA: 7.70±0.10(Predicted)
• Density: 1.366±0.06 g/cm3(Predicted)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.04087901
• Heavy Atom Count: 15
• Complexity: 320

Purity/Quality:

99% ^*data from raw suppliers

Methyl 2-(methylsulfonamido)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1NS(=O)(=O)C

Technology Process of Methyl 2-[(methylsulfonyl)amino]benzoate

There total 2 articles about Methyl 2-[(methylsulfonyl)amino]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: 98.0%

methanesulfonyl chloride (124-63-0) + 2-carbomethoxyaniline (134-20-3) → methyl N-mesylanthranilate (716-41-6)

Guidance literature:

With pyridine; at 0 - 25 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.bmc.2015.11.032

Reference yield:

→ methyl N-mesylanthranilate (716-41-6)

Guidance literature:

o-NH2-C6H4-COOCH3, CH3SO2Cl;

DOI:10.1021/jo00922a019

Reference yield: 90.7%

methyl N-mesylanthranilate (716-41-6) + methyl iodide (74-88-4) → methyl 2-(N-methyl-N-(methanesulfonyl)amino)benzoate (36881-76-2)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 4h;

upstream raw materials:

methanesulfonyl chloride

2-carbomethoxyaniline

Downstream raw materials:

2-(N-Mesyl-2-methoxycarbonylanilino)-8-methoxy-1,4-naphthoquinone

2-(N-Mesyl-2-methoxycarbonylanilino)-5,6-dimethoxy-1,4-benzoquinone

2-(N-Mesyl-2-methoxycarbonylanilino)-5-methoxy-1,4-benzoquinone

2-(N-Mesyl-2-methoxycarbonylanilino)-6-methoxy-1,4-benzoquinone