Phenoxathiin, 10,10-dioxide

Base Information

• Chemical Name: Phenoxathiin, 10,10-dioxide
• CAS No.: 950-47-0
• Molecular Formula: C12H8O3S
• Molecular Weight: 232.26
• Hs Code.: 2934999090
• European Community (EC) Number: 660-282-1
• NSC Number: 410
• DSSTox Substance ID: DTXSID40241718
• Nikkaji Number: J104.353F
• Wikidata: Q83125290
• ChEMBL ID: CHEMBL83434
• Mol file: 950-47-0.mol

Synonyms:Phenoxathiin, 10,10-dioxide;Phenoxathiine 10,10-dioxide;950-47-0;phenoxathiin 10,10-dioxide;BRN 0175481;CHEMBL83434;AI3-08431;NSC410;Phenoxathiin,10-dioxide;Phenoxathiine10,10-dioxide;Oprea1_268370;phenoxathiin-10,10-dioxide;CBDivE_014620;SCHEMBL3035516;DTXSID40241718;NSC 410;NSC-410;C12-H8-O3-S;10|E?-phenoxathiine-10,10-dione;BDBM50059270;STL302125;AKOS015958550;LS-105705

Chemical Property of Phenoxathiin, 10,10-dioxide

Chemical Property:

• Vapor Pressure: 1.15E-06mmHg at 25°C
• Boiling Point: 413.4°Cat760mmHg
• Flash Point: 203.8°C
• PSA: 51.75000
• Density: 1.418g/cm³
• LogP: 3.70590
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 232.01941529
• Heavy Atom Count: 16
• Complexity: 329

Purity/Quality:

99% ^*data from raw suppliers

Phenoxathiine10,10-dioxide 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)OC3=CC=CC=C3S2(=O)=O

Technology Process of Phenoxathiin, 10,10-dioxide

There total 7 articles about Phenoxathiin, 10,10-dioxide 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: 98.0%

phenoxathiine (262-20-4) → phenoxathiin S,S-dioxide (950-47-0)

Guidance literature:

With dihydrogen peroxide; acetic acid;

DOI:10.1107/S0108270111042715

Reference yield:

ortho-mercaptophenol (1121-24-0) → phenoxathiin S,S-dioxide (950-47-0)

Guidance literature:

Multi-step reaction with 3 steps

2: t-BuOK / dimethylformamide / Heating

3: H₂O₂ / acetic acid

With potassium tert-butylate; dihydrogen peroxide; In acetic acid; N,N-dimethyl-formamide;

DOI:10.1021/jm00113a039

Reference yield:

2-nitrophenyl bromide (577-19-5) → phenoxathiin S,S-dioxide (950-47-0)

Guidance literature:

Multi-step reaction with 3 steps

2: t-BuOK / dimethylformamide / Heating

3: H₂O₂ / acetic acid

With potassium tert-butylate; dihydrogen peroxide; In acetic acid; N,N-dimethyl-formamide;

DOI:10.1021/jm00113a039

upstream raw materials:

phenoxathiine

nitric acid

acetic acid

ortho-mercaptophenol

Downstream raw materials:

1-Ethylphenoxathiin 10,10-dioxide

1-((N-(benzyloxycarbonyl)-L-alanyl)oxy)-9-((methoxycarbonyl)dithio)phenoxathiin

1-((N-(benzyloxycarbonyl)-L-alanyl)oxy)-9-((methoxycarbonyl)dithio)phenoxathiin 10-oxide

1-(1,2-Dihydroxyethyl)-phenoxathiin-10,10-dioxide

Refernces

• 1、 Li, Chifeng,Mizuno, Noritaka,Murata, Kei,Ishii, Kazuyuki,Suenobu, Tomoyoshi,Yamaguchi, Kazuya,Suzuki, Kosuke. "Selectivity switch in the aerobic oxygenation of sulfides photocatalysed by visible-light-responsive decavanadate". supporting information. p. 3896 - 3905. Retrieved 2020/07/09.
• 2、 -. "PHARMACOLOGICALLY ACTIVE COMPOUND AND USE". . . Retrieved 2008/06/13.