1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene

Base Information

• Chemical Name: 1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene
• CAS No.: 85217-80-7
• Molecular Formula: C13H16O2S
• Molecular Weight: 236.33000
• ChEMBL ID: CHEMBL1505376
• DSSTox Substance ID: DTXSID60407455
• Mol file: 85217-80-7.mol

Synonyms:1-methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene;1-hexa-1,5-dien-3-ylsulfonyl-4-methylbenzene;85217-80-7;MLS000539199;CHEMBL1505376;DTXSID60407455;HMS2356B06;SMR000163741;AG-803/12478003

Chemical Property of 1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene

Chemical Property:

• PSA: 42.52000
• LogP: 3.98020
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 236.08710092
• Heavy Atom Count: 16
• Complexity: 329

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C(CC=C)C=C

Technology Process of 1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene

There total 4 articles about 1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene 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: 62.0%

1-methyl-4-(prop-2-ene-1-sulfonyl)benzene (3112-87-6) + N,N-Diisopropylcarbamidsaeure-(2-propenylester) (74562-19-9) → hexa-1,5-dien-3-yl p-tolyl sulphone (85217-80-7)

Guidance literature:

With ethyl-diphenyl-phosphane; tris(dibenzylideneacetone)dipalladium⁽⁰⁾ chloroform complex; In tetrahydrofuran; at 65 ℃; for 4h;

DOI:10.1016/S0040-4039(00)94850-0

Reference yield: 12.0%

diallylcarbonate (15022-08-9) + 1-methyl-4-(prop-2-ene-1-sulfonyl)benzene (3112-87-6) → hexa-1,5-dien-3-yl p-tolyl sulphone (85217-80-7) + 4-(p-tolylsulphonyl)-4-vinyl-1,6-heptadiene (84603-00-9)

Guidance literature:

With 1,2-bis-(diphenylphosphino)ethane; tris(dibenzylideneacetone)dipalladium⁽⁰⁾ chloroform complex; In tetrahydrofuran; at 65 ℃; for 2h;

DOI:10.1016/S0040-4039(00)85719-6

Reference yield: 12.0%

diallylcarbonate (15022-08-9) + 1-methyl-4-(prop-2-ene-1-sulfonyl)benzene (3112-87-6) → hexa-1,5-dien-3-yl p-tolyl sulphone (85217-80-7) + 1-Methyl-4-[((E)-nona-1,5,8-triene)-3-sulfonyl]-benzene (84603-00-9)

Guidance literature:

With tris(dibenzylideneacetone)dipalladium⁽⁰⁾ chloroform complex; 1,2-bis-(diphenylphosphino)ethane; In tetrahydrofuran; at 65 ℃; for 1h;

DOI:10.1021/jo00209a032

upstream raw materials:

diallylcarbonate

1-methyl-4-(prop-2-ene-1-sulfonyl)benzene

N,N-Diisopropylcarbamidsaeure-(2-propenylester)

allyllithium

Downstream raw materials:

(Z)-hexa-2,5-dienyl p-tolyl sulphone

(E)-hexa-2,5-dienyl p-tolyl sulphone