2(3H)-Benzothiazolone, 3-(phenylsulfonyl)-

Base Information

• Chemical Name: 2(3H)-Benzothiazolone, 3-(phenylsulfonyl)-
• CAS No.: 61381-64-4
• Molecular Formula: C13H9NO3S2
• Molecular Weight: 291.351
• DSSTox Substance ID: DTXSID40403298
• Nikkaji Number: J2.096.274G
• Wikidata: Q82206929
• Mol file: 61381-64-4.mol

Synonyms:2(3H)-Benzothiazolone, 3-(phenylsulfonyl)-;61381-64-4;SCHEMBL14601693;DTXSID40403298;AKOS024344939;3-phenylsulfonyl-2(3h)-benzothiazolone;3-(Phenylsulfonyl)benzothiazole-2(3H)-one;3-(PHENYLSULFONYL)-1,3-BENZOTHIAZOL-2(3H)-ONE

Chemical Property of 2(3H)-Benzothiazolone, 3-(phenylsulfonyl)-

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 291.00238550
• Heavy Atom Count: 19
• Complexity: 451

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)N2C3=CC=CC=C3SC2=O

Technology Process of 2(3H)-Benzothiazolone, 3-(phenylsulfonyl)-

There total 2 articles about 2(3H)-Benzothiazolone, 3-(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: 96.0%

2(3H)-Benzothiazolone (934-34-9) + benzenesulfonyl chloride (98-09-9) → 3-phenylsulfanyl-2(3H)-benzothiazolone (61381-64-4)

Guidance literature:

With tetrabutylammomium bromide; potassium carbonate; In dichloromethane; for 4h; Heating;

DOI:10.1016/j.tet.2004.08.070

Reference yield:

phosgene (75-44-5) + bis-(2-benzenesulfonylamino-phenyl)-disulfane (4508-09-2) → 3-phenylsulfanyl-2(3H)-benzothiazolone (61381-64-4)

Guidance literature:

Multistep reaction; (i) aq. Na₂S, (ii) /BRN= 1098367/, aq. NaOH, dioxane;

Reference yield: 97.0%

3-phenylsulfanyl-2(3H)-benzothiazolone (61381-64-4) → 2(3H)-Benzothiazolone (934-34-9)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1016/j.tet.2004.08.070

upstream raw materials:

2(3H)-Benzothiazolone

benzenesulfonyl chloride

phosgene

bis-(2-benzenesulfonylamino-phenyl)-disulfane

Downstream raw materials:

2(3H)-Benzothiazolone