Methyl 9,10-dioxo-9,10-dihydroanthracene-1-sulfonate

Base Information

• Chemical Name: Methyl 9,10-dioxo-9,10-dihydroanthracene-1-sulfonate
• CAS No.: 52868-98-1
• Molecular Formula: C₁₅H₁₀O₅S
• Molecular Weight: 302.307
• Hs Code.: 2914399090
• DSSTox Substance ID: DTXSID20701466
• Nikkaji Number: J89.729I
• Wikidata: Q82633130
• Mol file: 52868-98-1.mol

Synonyms:52868-98-1;DTXSID20701466;Methyl 9,10-dioxo-9,10-dihydroanthracene-1-sulfonate;1-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, methyl ester;9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid methyl ester

Chemical Property of Methyl 9,10-dioxo-9,10-dihydroanthracene-1-sulfonate

Chemical Property:

• PSA: 85.89000
• LogP: 2.87790
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 302.02489459
• Heavy Atom Count: 21
• Complexity: 547

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COS(=O)(=O)C1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O

Technology Process of Methyl 9,10-dioxo-9,10-dihydroanthracene-1-sulfonate

There total 3 articles about Methyl 9,10-dioxo-9,10-dihydroanthracene-1-sulfonate 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: 81.0%

methyl 1-anthraquinonesulfenate (39674-31-2) → methyl 1-anthraquinonesulfonate (52868-98-1)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In chloroform; Ambient temperature;

DOI:10.1021/jo00278a038

Reference yield:

methyl 1-anthraquinonesulfenate (39674-31-2) → methyl 1-anthraquinonesulfonate (52868-98-1) + methyl 1-anthraquinonesulfinate (52868-97-0)

Guidance literature:

With trifluorormethanesulfonic acid; 3-chloro-benzenecarboperoxoic acid; In methanol; at 25 ℃; Kinetics; Rate constant;

DOI:10.1021/jo00278a038

Reference yield:

potassium 9,10-dihydro-9,10-dioxoanthracene-1-sulfonate (30845-78-4) + dimethyl sulfate (77-78-1) → methyl 1-anthraquinonesulfonate (52868-98-1)

Guidance literature:

at 160 - 170 ℃;

upstream raw materials:

potassium 9,10-dihydro-9,10-dioxoanthracene-1-sulfonate

dimethyl sulfate

methyl 1-anthraquinonesulfenate