1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-, methyl ester, (Z)-

Base Information

• Chemical Name: 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-, methyl ester, (Z)-
• CAS No.: 106647-49-8
• Molecular Formula: C21H19FO2S
• Molecular Weight: 354.43800
• DSSTox Substance ID: DTXSID401127475

Synonyms:methyl (Z)-5-fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-ylacetate;{6-Fluoro-2-methyl-3-[1-(4-methylsulfanyl-phenyl)-meth-(E)-ylidene]-3H-inden-1-yl}-acetic acid methyl ester;

Chemical Property of 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-, methyl ester, (Z)-

Chemical Property:

• PSA: 51.60000
• LogP: 5.43840
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 354.10897918
• Heavy Atom Count: 25
• Complexity: 560

Purity/Quality:

99% ^*data from raw suppliers

SulindacSulfideMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)OC
• Isomeric SMILES: CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)OC
• Uses: Sulindac Sulfide Methyl Ester is an intermediate in the synthesis of R-epimer metabolite of Sulinac (S699215).

Technology Process of 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-, methyl ester, (Z)-

There total 2 articles about 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-, methyl ester, (Z)- 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:

methanol (67-56-1) + sulindac sulfide (49627-27-2) → sulindac sulfide methyl ester (106647-49-8)

Guidance literature:

With thionyl chloride; In methanol; at 0 - 20 ℃; for 3h;

DOI:10.1016/j.bmcl.2018.05.023

Reference yield:

sulindac sulfide (49627-27-2) → sulindac sulfide methyl ester (106647-49-8)

Guidance literature:

With thionyl chloride; In methanol;

Reference yield: 50.0%

sulindac sulfide methyl ester (106647-49-8) → (S,Z)-5-fluoro-2-methyl-1-[p-(methylsulfinyl)benzylidene]indene-3-acetic acid methyl ester + (R,Z)-5-fluoro-2-methyl-1-[p-(methylsulfinyl)benzylidene]indene-3-acetic acid methyl ester (929081-61-8) + methyl 2-((1Z)-1-(4-(methylsulfonyl)benzylidene)-5-fluoro-2-methyl-1H-inden-3-yl)acetate (141741-24-4)

Guidance literature:

With titanium(IV) isopropylate; Cumene hydroperoxide; (S,S)-hydrobenzoin; In toluene; at 20 ℃; for 46h;

DOI:10.1016/j.tetasy.2006.12.002

upstream raw materials:

sulindac sulfide

methanol

Downstream raw materials:

(R,Z)-5-fluoro-2-methyl-1-[p-(methylsulfinyl)benzylidene]indene-3-acetic acid methyl ester

methyl 2-((1Z)-1-(4-(methylsulfonyl)benzylidene)-5-fluoro-2-methyl-1H-inden-3-yl)acetate

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