1H-Pyrrole, 3-(4-methoxybenzoyl)-1-(phenylsulfonyl)-

Base Information

• Chemical Name: 1H-Pyrrole, 3-(4-methoxybenzoyl)-1-(phenylsulfonyl)-
• CAS No.: 91917-45-2
• Molecular Formula: C18H15NO4S
• Molecular Weight: 341.387
• DSSTox Substance ID: DTXSID30438377
• Wikidata: Q82254103
• Mol file: 91917-45-2.mol

Synonyms:91917-45-2;1H-Pyrrole, 3-(4-methoxybenzoyl)-1-(phenylsulfonyl)-;DTXSID30438377;(4-Methoxyphenyl)(1-(phenylsulfonyl)-1H-pyrrol-3-yl)methanone

Chemical Property of 1H-Pyrrole, 3-(4-methoxybenzoyl)-1-(phenylsulfonyl)-

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 341.07217913
• Heavy Atom Count: 24
• Complexity: 528

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=O)C2=CN(C=C2)S(=O)(=O)C3=CC=CC=C3

Technology Process of 1H-Pyrrole, 3-(4-methoxybenzoyl)-1-(phenylsulfonyl)-

There total 3 articles about 1H-Pyrrole, 3-(4-methoxybenzoyl)-1-(phenylsulfonyl)- 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: 90.0%

N-phenylsulfonylpyrrole (16851-82-4) + 4-methoxy-benzoyl chloride (100-07-2) → (1-Benzenesulfonyl-1H-pyrrol-3-yl)-(4-methoxy-phenyl)-methanone (91917-45-2)

Guidance literature:

With aluminium trichloride; In dichloromethane; for 0.5h; Ambient temperature;

Reference yield:

benzenesulfonyl chloride (98-09-9) → (1-Benzenesulfonyl-1H-pyrrol-3-yl)-(4-methoxy-phenyl)-methanone (91917-45-2)

Guidance literature:

Multi-step reaction with 2 steps

2: AlCl₃ / CH₂Cl₂ / Heating

aluminium trichloride; In dichloromethane;

DOI:10.1016/S0040-4039(01)92376-7

Reference yield:

benzenesulfonyl chloride (98-09-9) → (1-Benzenesulfonyl-1H-pyrrol-3-yl)-(4-methoxy-phenyl)-methanone (91917-45-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 84 percent / tetrabutylammonium hidrogen sulfate, 50percent aq. sodium hydroxide / CH₂Cl₂ / 20 h / Ambient temperature

2: AlCl₃ / nitromethane; CH₂Cl₂ / 0.08 h

With sodium hydroxide; aluminium trichloride; tetra(n-butyl)ammonium hydrogensulfate; In nitromethane; dichloromethane;

upstream raw materials:

N-phenylsulfonylpyrrole

4-methoxy-benzoyl chloride

benzenesulfonyl chloride

Downstream raw materials:

C₁₂H₁₃NO

2,4-Bis-[2-(4-methoxy-phenyl)-benzo[1,3]dithiol-2-yl]-1H-pyrrole

4-[2-(4-Methoxy-phenyl)-benzo[1,3]dithiol-2-yl]-2-[2-(4-methoxy-phenyl)-benzo[1,3]oxathiol-2-yl]-1H-pyrrole

(4-Methoxy-phenyl)-{4-[2-(4-methoxy-phenyl)-benzo[1,3]dithiol-2-yl]-1H-pyrrol-2-yl}-methanone