4-Oxo-4-(1-(phenylsulfonyl)-1H-pyrrol-3-yl)butanoic acid

Base Information

• Chemical Name: 4-Oxo-4-(1-(phenylsulfonyl)-1H-pyrrol-3-yl)butanoic acid
• CAS No.: 81454-02-6
• Molecular Formula: C14H12NO5S-
• Molecular Weight: 307.3217
• Hs Code.: 2933990090
• European Community (EC) Number: 882-052-1
• DSSTox Substance ID: DTXSID70377478
• Wikidata: Q82166709
• Mol file: 81454-02-6.mol

Synonyms:81454-02-6;4-Oxo-4-(1-(phenylsulfonyl)-1H-pyrrol-3-yl)butanoic acid;4-oxo-4-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]butanoic acid;4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid;4-Oxo-4-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-butanoic acid;4-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]-4-oxobutanoic acid;4-Oxo-4-(1-(phenylsulfonyl)-1H-pyrrol-3-yl)butanoicacid;4-OXO-4-[1-(PHENYLSULFONYL)-1H-PYRROL-3-YL]BUTANOICACID;DTXSID70377478;MFCD03791247;AKOS005071309;SB62707;CS-0366800;FT-0680737;9R-0053;J-515906

Chemical Property of 4-Oxo-4-(1-(phenylsulfonyl)-1H-pyrrol-3-yl)butanoic acid

Chemical Property:

• Vapor Pressure: 3.76E-14mmHg at 25°C
• Melting Point: 124-127oC
• Boiling Point: 576.9°Cat760mmHg
• Flash Point: 302.7°C
• PSA: 101.82000
• Density: 1.37g/cm³
• LogP: 2.85340
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 307.05144369
• Heavy Atom Count: 21
• Complexity: 490

Purity/Quality:

98%min ^*data from raw suppliers

4-Oxo-4-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-butanoic acid 90% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)CCC(=O)O

Technology Process of 4-Oxo-4-(1-(phenylsulfonyl)-1H-pyrrol-3-yl)butanoic acid

There total 3 articles about 4-Oxo-4-(1-(phenylsulfonyl)-1H-pyrrol-3-yl)butanoic 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: 96.0%

succinic acid anhydride (108-30-5) + N-phenylsulfonylpyrrole (16851-82-4) → 4-<1-(Phenylsulfonyl)-3-pyrrolyl>-4-oxobutyric acid (81454-02-6)

Guidance literature:

aluminium trichloride; In 1,2-dichloro-ethane; at 25 ℃; for 2h;

DOI:10.1016/S0040-4039(01)92377-9

Reference yield: 48.0%

succinic acid anhydride (108-30-5) + N-phenylsulfonylpyrrole (16851-82-4) → 4-<1-(Phenylsulfonyl)-2-pyrrolyl>-4-oxobutyric acid (86688-92-8) + 4-<1-(Phenylsulfonyl)-3-pyrrolyl>-4-oxobutyric acid (81454-02-6)

Guidance literature:

With aluminium trichloride; In 1,2-dichloro-ethane; at 25 ℃; for 1.5h;

DOI:10.1021/jo00167a014

Reference yield:

benzenesulfonyl chloride (98-09-9) → 4-<1-(Phenylsulfonyl)-3-pyrrolyl>-4-oxobutyric acid (81454-02-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.)NaH / DMF

2: 96 percent / AlCl₃ / 1,2-dichloro-ethane / 2 h / 25 °C

With sodium hydride; aluminium trichloride; In 1,2-dichloro-ethane;

DOI:10.1016/S0040-4039(01)92377-9

upstream raw materials:

succinic acid anhydride

N-phenylsulfonylpyrrole

benzenesulfonyl chloride

Downstream raw materials:

4-(1-Benzenesulfonyl-1H-pyrrol-3-yl)-butyryl chloride

1-(phenylsulfonyl)-1,4,5,6-tetrahydro-7H-indol-7-one

1,4,5,6-tetrahydro-7H-indol-7-one

pentafluorophenyl 1H-pyrrole-3-butyrate