6-Heptynoic acid, 2-(phenylsulfonyl)-, methyl ester

Base Information

• Chemical Name: 6-Heptynoic acid, 2-(phenylsulfonyl)-, methyl ester
• CAS No.: 131190-11-9
• Molecular Formula: C14H16O4S
• Molecular Weight: 280.345
• DSSTox Substance ID: DTXSID20453993
• Nikkaji Number: J993.478B

Synonyms:6-Heptynoic acid, 2-(phenylsulfonyl)-, methyl ester;131190-11-9;DTXSID20453993;2-(Phenylsulfonyl)-6-heptynoic acid methyl ester

Chemical Property of 6-Heptynoic acid, 2-(phenylsulfonyl)-, methyl ester

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 280.07693016
• Heavy Atom Count: 19
• Complexity: 432

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CCCC#C)S(=O)(=O)C1=CC=CC=C1

Technology Process of 6-Heptynoic acid, 2-(phenylsulfonyl)-, methyl ester

There total 2 articles about 6-Heptynoic acid, 2-(phenylsulfonyl)-, methyl ester 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%

1-chloro-4-pentyne (14267-92-6) + methyl benzenesulfonylacetate (34097-60-4) → 2-phenylsulfonyle hept-6-ynoate de methyle (131190-11-9)

Guidance literature:

With sodium hydride; potassium iodide; 1.) THF, DMF (1:1), 2.) reflux, 24 h;

DOI:10.1016/S0040-4020(01)86561-3

Reference yield:

pent-4-yn-1-yl methanesulfonate (68275-03-6) + α-phenylsulfonylmethylacetoacetate → 2-phenylsulfonyle hept-6-ynoate de methyle (131190-11-9)

Guidance literature:

DOI:10.1016/S0040-4039(00)97827-4

Reference yield: 88.0%

2-phenylsulfonyle hept-6-ynoate de methyle (131190-11-9) → 1-(methoxycarbonyl)-1-(phenylsulfonyl)-2-methylenecyclopentane (141236-32-0)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; for 17h; Heating;

DOI:10.1016/S0040-4039(99)00797-2

upstream raw materials:

1-chloro-4-pentyne

methyl benzenesulfonylacetate

pent-4-yn-1-yl methanesulfonate

Downstream raw materials:

2-benzylidenecyclopentane-1,1-dicarboxylic acid dimethyl ester

(E)-2-benzylidene-1-methoxycarbonyle-1-phenylsulfonyle cyclopentane

1-(methoxycarbonyl)-1-(phenylsulfonyl)-2-methylenecyclopentane

1-Benzenesulfonyl-2-hept-2-yn-(E)-ylidene-cyclopentanecarboxylic acid methyl ester

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