Benzenesulfonothioic acid, 4-fluoro-, S-(2-(bis(1-methylethyl)amino)ethyl) ester, N-oxide

Base Information

• Chemical Name: Benzenesulfonothioic acid, 4-fluoro-, S-(2-(bis(1-methylethyl)amino)ethyl) ester, N-oxide
• CAS No.: 139131-39-8
• Molecular Formula: C₁₄H₂₂FNO₃S₂
• Molecular Weight: 335.464
• DSSTox Substance ID: DTXSID50930368
• Wikidata: Q82905696
• Mol file: 139131-39-8.mol

Synonyms:139131-39-8;Benzenesulfonothioic acid, 4-fluoro-, S-(2-(bis(1-methylethyl)amino)ethyl) ester, N-oxide;DTXSID50930368;N-{2-[(4-Fluorobenzene-1-sulfonyl)sulfanyl]ethyl}-N-(propan-2-yl)propan-2-amine N-oxide

Chemical Property of Benzenesulfonothioic acid, 4-fluoro-, S-(2-(bis(1-methylethyl)amino)ethyl) ester, N-oxide

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 335.10251407
• Heavy Atom Count: 21
• Complexity: 404

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)[N+](CCSS(=O)(=O)C1=CC=C(C=C1)F)(C(C)C)[O-]

Technology Process of Benzenesulfonothioic acid, 4-fluoro-, S-(2-(bis(1-methylethyl)amino)ethyl) ester, N-oxide

There total 4 articles about Benzenesulfonothioic acid, 4-fluoro-, S-(2-(bis(1-methylethyl)amino)ethyl) ester, N-oxide 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:

β-(Diisopropylamino)ethyl p-fluorobenzenethiosulfonate (139131-31-0) → C14H22FNO3S2 (139131-39-8)

Guidance literature:

With 3-(4-nitrophenyl)-2-(phenylsulfonyl)-1,2-oxaziridine; In chloroform-d1;

DOI:10.1021/jo00035a013

Reference yield:

4-Fluorobenzenesulfonyl chloride (349-88-2) → C14H22FNO3S2 (139131-39-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 60 percent / H₂S, aq. KOH / 3 h / 20 - 25 °C

2: 64 percent / tBuOK, Adogen-464 / various solvent(s) / 15 h / Ambient temperature

3: 2-(phenylsulfonyl)-3-(p-nitrophenyl)oxaziridine / CDCl₃

With potassium hydroxide; Adogen-464; hydrogen sulfide; potassium tert-butylate; 3-(4-nitrophenyl)-2-(phenylsulfonyl)-1,2-oxaziridine; In chloroform-d1;

DOI:10.1021/jo00035a013

Reference yield:

Potassium p-Fluorobenzenethiosulfonic Acid (139131-32-1) → C14H22FNO3S2 (139131-39-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 64 percent / tBuOK, Adogen-464 / various solvent(s) / 15 h / Ambient temperature

2: 2-(phenylsulfonyl)-3-(p-nitrophenyl)oxaziridine / CDCl₃

With Adogen-464; potassium tert-butylate; 3-(4-nitrophenyl)-2-(phenylsulfonyl)-1,2-oxaziridine; In chloroform-d1;

DOI:10.1021/jo00035a013

upstream raw materials:

β-(Diisopropylamino)ethyl p-fluorobenzenethiosulfonate

4-Fluorobenzenesulfonyl chloride

Potassium p-Fluorobenzenethiosulfonic Acid

Downstream raw materials:

N,N-diisopropylhydroxylamine

4-Fluoro-benzenethiosulfonic acid S-vinyl ester

Refernces