3-Benzenesulfonylmethyl-1H-indole

Base Information

• Chemical Name: 3-Benzenesulfonylmethyl-1H-indole
• CAS No.: 961-31-9
• Molecular Formula: C15H13 N O2 S
• Molecular Weight: 271.34
• NSC Number: 103778
• DSSTox Substance ID: DTXSID90295665
• Wikidata: Q82035713
• ChEMBL ID: CHEMBL5019660
• Mol file: 961-31-9.mol

Synonyms:961-31-9;3-((Phenylsulfonyl)methyl)-1H-indole;1H-indol-3-ylmethyl phenyl sulfone;3-Benzenesulfonylmethyl-1H-indole;3-[(phenylsulfonyl)methyl]-1H-indole;NSC103778;CHEMBL5019660;SCHEMBL10749372;DTXSID90295665;FPECZKOKWBCKDL-UHFFFAOYSA-N;STK113920;AKOS000638412;CCG-122127;NSC-103778;1H-Indole, 3-[(phenylsulfonyl)methyl]-

Chemical Property of 3-Benzenesulfonylmethyl-1H-indole

Chemical Property:

• Vapor Pressure: 2.22E-11mmHg at 25°C
• Boiling Point: 545°Cat760mmHg
• Flash Point: 283.4°C
• Density: 1.327g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 271.06669983
• Heavy Atom Count: 19
• Complexity: 395

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)CC2=CNC3=CC=CC=C32

Technology Process of 3-Benzenesulfonylmethyl-1H-indole

There total 4 articles about 3-Benzenesulfonylmethyl-1H-indole 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: 85.0%

indole-3-acetic acid (87-51-4) + sodium benzenesulfonate (873-55-2) → 3-((phenylsulfonyl)methyl)-1H-indole (961-31-9)

Guidance literature:

With copper(II) acetate monohydrate; In N,N-dimethyl-formamide; at 115 ℃; for 6h; regioselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.0c02516

Reference yield: 85.0%

→ 3-((phenylsulfonyl)methyl)-1H-indole (961-31-9)

Guidance literature:

With copper(II) acetate monohydrate; In N,N-dimethyl-formamide; at 115 ℃; for 6h; Inert atmosphere;

Reference yield: 62.0%

C15H11NO2S(2-) → 3-((phenylsulfonyl)methyl)-1H-indole (961-31-9)

Guidance literature:

With iron(III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate); phenylsilane; In 1,2-dichloro-ethane; isopropyl alcohol; at 35 ℃; for 2h;

DOI:10.1039/d1sc03058b

upstream raw materials:

3-(Dimethylaminomethyl)indole

indole-3-acetic acid

sodium benzenesulfonate