2-(4-Acetamidobenzene-1-sulfonyl)ethyl hydrogen sulfate

Base Information

• Chemical Name: 2-(4-Acetamidobenzene-1-sulfonyl)ethyl hydrogen sulfate
• CAS No.: 31086-56-3
• Molecular Formula: C10H13NO7S2
• Molecular Weight: 323.348
• DSSTox Substance ID: DTXSID80578919
• Nikkaji Number: J32.925H
• Wikidata: Q82469266
• Mol file: 31086-56-3.mol

Synonyms:31086-56-3;2-(4-Acetamidobenzene-1-sulfonyl)ethyl hydrogen sulfate;SCHEMBL11519290;DTXSID80578919

Chemical Property of 2-(4-Acetamidobenzene-1-sulfonyl)ethyl hydrogen sulfate

Chemical Property:

• PSA: 147.09000
• LogP: 3.04920
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 323.01334410
• Heavy Atom Count: 20
• Complexity: 521

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CCOS(=O)(=O)O

Technology Process of 2-(4-Acetamidobenzene-1-sulfonyl)ethyl hydrogen sulfate

There total 5 articles about 2-(4-Acetamidobenzene-1-sulfonyl)ethyl hydrogen sulfate 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: 78.1%

acetic acid-[4-(2-hydroxy-ethanesulfonyl)-anilide] (27375-52-6) → P-aminobenzene-β-hydroxyethyl sulfone sulfate (31086-56-3)

Guidance literature:

With sulfuric acid; at 120 - 125 ℃; for 2.5h;

Reference yield:

sodium 4-aminothiophenolate (6976-04-1) → P-aminobenzene-β-hydroxyethyl sulfone sulfate (31086-56-3)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 1 h / 20 °C

1.2: 1 h

2.1: 80 - 140 °C

3.1: sodium tungstate; dihydrogen peroxide; sodium carbonate / 2 h / 50 °C / pH 6

4.1: sulfuric acid / 2.5 h / 120 - 125 °C

With sodium tungstate; sulfuric acid; dihydrogen peroxide; sodium carbonate;

Reference yield:

4-chlorobenzonitrile (100-00-5) → P-aminobenzene-β-hydroxyethyl sulfone sulfate (31086-56-3)

Guidance literature:

Multi-step reaction with 5 steps

1.1: sodium sulfide; water / 10 h / 101 - 105 °C

2.1: 1 h / 20 °C

2.2: 1 h

3.1: 80 - 140 °C

4.1: sodium tungstate; dihydrogen peroxide; sodium carbonate / 2 h / 50 °C / pH 6

5.1: sulfuric acid / 2.5 h / 120 - 125 °C

With sodium sulfide; sodium tungstate; sulfuric acid; water; dihydrogen peroxide; sodium carbonate;

upstream raw materials:

acetic acid-[4-(2-hydroxy-ethanesulfonyl)-anilide]

4-chlorobenzonitrile

sodium 4-aminothiophenolate

P-aminobenzene-β-hydroxyethyl sulfide

Refernces