4-(6-((Methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate

Base Information

• Chemical Name: 4-(6-((Methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate
• CAS No.: 84449-65-0
• Molecular Formula: C16H14O6S3
• Molecular Weight: 398.482
• Hs Code.: 2934999090
• European Community (EC) Number: 806-588-2
• DSSTox Substance ID: DTXSID50534769
• Nikkaji Number: J3.007.039I
• Wikidata: Q82408744
• Mol file: 84449-65-0.mol

Synonyms:84449-65-0;4-(6-((Methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate;4-(6-(methylsulfonyloxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate;[4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate;2-[4-[(METHYLSULFONYL)OXY]PHENYL]-BENZO[B]THIOPHENE-6-OL 6-METHANESULFONATE;4-(6-Methylsulfonyloxybenzothiophen-2-yl)phenyl Methanesulfonate;4-(6-(Methylsulfonyloxy)benzo(b)thiophen-2-yl)phenyl methanesulfonate;OPKQAMCWGICRGH-UHFFFAOYSA-N;EC 806-588-2;2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol Bimesylate;SCHEMBL6837014;DTXSID50534769;4-(6-((Methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenylmethanesulfonate;MFCD16620994;AKOS016003294;DS-3708;CS-0210889;NS00002671;F16084;A916151;6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)benzo[b]thiophene;2-[4-[methylsulfonyloxy]phenyl]-Benzo[b]thiophene-6-ol 6-methanesulfonate;4-{6-[(Methanesulfonyl)oxy]-1-benzothiophen-2-yl}phenyl methanesulfonate;6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-benzo[b]thiophene;Benzo[b]thiophene-6-ol, 2-[4-[(methylsulfonyl)oxy]phenyl]-, 6-methanesulfonate;Benzo[b]thiophene-6-ol, 2-[4-[(methylsulfonyl)oxy]phenyl]-, methanesulfonate (9CI);2-[4-[(Methylsulfonyl)oxy]phenyl]benzo[b]thien-6-yl methanesulfonate

Chemical Property of 4-(6-((Methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate

Chemical Property:

• Boiling Point: 630.078 °C at 760 mmHg
• Flash Point: 334.859 °C
• PSA: 131.74000
• Density: 1.485 g/cm³
• LogP: 5.40670
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 397.99525168
• Heavy Atom Count: 25
• Complexity: 655

Purity/Quality:

99% ^*data from raw suppliers

2-(4-Hydroxyphenyl)benzo[b]thiophen-6-olBimesylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)OC1=CC=C(C=C1)C2=CC3=C(S2)C=C(C=C3)OS(=O)(=O)C
• Uses: 2-(4-Hydroxyphenyl)benzo[b]thiophen-6-ol Bimesylate is a Raloxifene (R100000) impurity, a nonsteroidal, selective estrogen receptor modulator (SERM). Antiosteoporotic.

Technology Process of 4-(6-((Methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate

There total 5 articles about 4-(6-((Methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate 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: 99.0%

methanesulfonyl chloride (124-63-0) + 6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene (63676-22-2) → 6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothiophene (84449-65-0)

Guidance literature:

With pyridine; dmap; Ambient temperature;

DOI:10.1021/jm00374a021

Reference yield:

3-methoxybenzenethiol (15570-12-4) → 6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothiophene (84449-65-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 80.4 percent / KOH / ethanol; H₂O; ethyl acetate / Ambient temperature

2: 69 percent / PPA / 1 h / 85 - 90 °C

3: 71 percent / pyridine hydrochloride / 6 h / 220 °C

4: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature

With pyridine; dmap; potassium hydroxide; pyridine hydrochloride; In ethanol; water; ethyl acetate;

DOI:10.1021/jm00374a021

Reference yield:

2-Bromo-4'-methoxyacetophenone (2632-13-5) → 6-<(methylsulfonyl)oxy>-2-<4-<(methylsulfonyl)oxy>phenyl>benzothiophene (84449-65-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 80.4 percent / KOH / ethanol; H₂O; ethyl acetate / Ambient temperature

2: 69 percent / PPA / 1 h / 85 - 90 °C

3: 71 percent / pyridine hydrochloride / 6 h / 220 °C

4: 99 percent / 4-(dimethylamino)pyridine, pyridine / Ambient temperature

With pyridine; dmap; potassium hydroxide; pyridine hydrochloride; In ethanol; water; ethyl acetate;

DOI:10.1021/jm00374a021

upstream raw materials:

methanesulfonyl chloride

6-hydroxy-2-(4-hydroxyphenyl)benzo[B]-thiophene

3-methoxybenzenethiol

2-(4'-methoxyphenyl)-6-methoxybenzothiophene

Downstream raw materials:

3-[4-(2-diethylaminoethoxy)benzoyl]-6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)benzo[b]thiophene, hydrochloride

6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-dimethylaminoethoxy)benzoyl]benzo[b]-thiophene, hydrochloride

6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-pyrrolidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride

3-[4-(2-diisopropylaminoethoxy)benzoyl]-6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)benzo[b]thiophene, hydrochloride