Benzoic acid, 4-[3-[(methylsulfonyl)oxy]propyl]-, methyl ester

Base Information

Chemical Name:Benzoic acid, 4-[3-[(methylsulfonyl)oxy]propyl]-, methyl ester
CAS No.:141018-99-7
Molecular Formula:C12H16O5S
Molecular Weight:272.322
Hs Code.:
DSSTox Substance ID:DTXSID30439708
Wikidata:Q82255746

Synonyms:141018-99-7;Benzoic acid, 4-[3-[(methylsulfonyl)oxy]propyl]-, methyl ester;SCHEMBL3123864;4-(3-methanesulfonyloxy-propyl)-benzoic acid methyl ester;DTXSID30439708;OBSPKAAAZCRZRD-UHFFFAOYSA-N;methyl 4-{3-[(methylsulfonyl)oxy]propyl}benzoate

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of Benzoic acid, 4-[3-[(methylsulfonyl)oxy]propyl]-, methyl ester

Chemical Property:

XLogP3:1.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:7
Exact Mass:272.07184478
Heavy Atom Count:18
Complexity:349

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:COC(=O)C1=CC=C(C=C1)CCCOS(=O)(=O)C

Technology Process of Benzoic acid, 4-[3-[(methylsulfonyl)oxy]propyl]-, methyl ester

There total 5 articles about Benzoic acid, 4-[3-[(methylsulfonyl)oxy]propyl]-, 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: 97.0%

: 124-63-0
methanesulfonyl chloride

: 15403-22-2
4-(3-hydroxy-propyl)-benzoic acid methyl ester

: 141018-99-7
methyl 4-<3-(methanesulfonyloxy)propyl>benzoate

Guidance literature:: With TEA; In tetrahydrofuran; at 25 ℃; for 3h;
DOI:10.1021/jo00037a047

Reference yield:

: 619-44-3
methyl 4-iodobenzoate

: 141018-99-7
methyl 4-<3-(methanesulfonyloxy)propyl>benzoate

Guidance literature:: Multi-step reaction with 3 steps

1: 91 percent / NaHCO₃, (n-Bu)4NBr, 4-Angstroem sieves / Pd(OAc)2 / dimethylformamide / 72 h / 25 °C

2: 96 percent / NaBH₄ / methanol / 1 h / 25 °C

3: 97 percent / TEA / tetrahydrofuran / 3 h / 25 °C

With sodium tetrahydroborate; 4 A molecular sieve; TEA; tetrabutylammomium bromide; sodium hydrogencarbonate; palladium diacetate; In tetrahydrofuran; methanol; N,N-dimethyl-formamide;
DOI:10.1021/jo00037a047

Reference yield:

: 61266-36-2
methyl 4-(3-hydroxypropynyl)benzoate

: 141018-99-7
methyl 4-<3-(methanesulfonyloxy)propyl>benzoate

Guidance literature:: Multi-step reaction with 2 steps

1: 94 percent / H₂ / 10percent Pd/C / ethanol / 4 h / 2585.7 Torr

2: 96 percent / NEt₃ / CHCl₃ / 1.5 h / Ambient temperature

With hydrogen; triethylamine; palladium on activated charcoal; In ethanol; chloroform;
DOI:10.1021/jo00047a033