Benzenesulfonate

Base Information

• Chemical Name: Benzenesulfonate
• CAS No.: 3198-32-1
• Molecular Formula: C6H5 O3 S
• Molecular Weight: 157.17
• DSSTox Substance ID: DTXSID4043727
• Nikkaji Number: J292.561C
• Wikidata: Q27133295
• Mol file: 3198-32-1.mol

Synonyms:benzenesulfonate;benzenesulfonic acid;benzenesulfonic acid hexahydrate, zinc salt,;benzenesulfonic acid, ammonium salt;benzenesulfonic acid, calcium salt;benzenesulfonic acid, iron (+3) salt;benzenesulfonic acid, magnesium salt;benzenesulfonic acid, potassium salt;benzenesulfonic acid, sodium salt;benzenesulfonic acid, zinc salt;sodium benzenesulfonate;sodium benzenesulphonate

Chemical Property of Benzenesulfonate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 65.58000
• Density: g/cm³
• LogP: 1.67150
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 156.99594019
• Heavy Atom Count: 10
• Complexity: 170

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)[O-]

Technology Process of Benzenesulfonate

There total 16 articles about Benzenesulfonate 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: 91.0%

methylsulphonyl(phenylsulphonyl)methane (32136-85-9) + Methyl benzenesulfonate (80-18-2) → benzenesulfonate (3198-32-1) + 1-benzenesulfonyl-1-methanesulfonyl-ethane (82784-21-2)

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide; tert-butyl alcohol; at 40 ℃; for 12h;

DOI:10.1039/P29820000579

Reference yield:

Methyl benzenesulfonate (80-18-2) → benzenesulfonate (3198-32-1) + methylene chloride (74-87-3)

Guidance literature:

With chloride; cetyltrimethylammonium chloride; at 25 ℃; Rate constant; other halide ions and surfactants investigated;

DOI:10.1021/j100321a038

Reference yield:

2-methylquinolin-8-yl benzenesulfonate (213881-38-0) → 2-methyl-8-quinolinol (826-81-3) + benzenesulfonate (3198-32-1)

Guidance literature:

In water-d2; [D₃]acetonitrile; at 25 ℃; pH=7.4; Quantum yield; HEPES buffer; UV-irradiation; Inert atmosphere;

DOI:10.1248/cpb.57.1257

upstream raw materials:

phenyl benzenesulfonate

benzenesulfonyl chloride

methylsulphonyl(phenylsulphonyl)methane

Methyl benzenesulfonate

Downstream raw materials:

Fe(C₁₂H₈N₂)3⁽²⁺⁾*C₆H₅SO₃^(1-)

Refernces

• 1、 Kageyama, Yoshiyuki,Ohshima, Ryosuke,Sakurama, Kazusa,Fujiwara, Yoshihisa,Tanimoto, Yoshifumi,Yamada, Yasuyuki,Aoki, Shin. "Photochemical cleavage reactions of 8-quinolinyl sulfonates in aqueous solution". experimental part. p. 1257 - 1266. Retrieved 2010/05/02.
• 2、 Alunni, Sergio,Pica, Monica,Reichenbach, Gustavo. "The Hammett equation applied to the nucleophilic displacement of ions and ion pairs on substituted benzenesulphonates". . p. 265 - 270. Retrieved 2007/10/03.