Benzyl sulfone - ≥99% , CAS No.620-32-6

CAS: 620-32-6 Cat. No.: B171215 Molecular Weight: 246.32

GRADE & PURITY ≥99%

Synonyms

(Sulfonylbis(methylene))dibenzene | AKOS003626438 | Dibenzylsulfon | (phenylmethanesulfonylmethyl)benzene | Dibenzyl sulfone | 1,1'-[Sulfonylbis(methylene)]bis[benzene] | BENZYL SULFONE; DIBENZYL SULPHONE; | [(benzylsulfonyl)methyl]benzene | Benzene,1'-[s

Storage

Room temperature

Shipped In

Normal

Overview

Benzyl sulfone is a cyclic sulfone. Benzyl sulfone (Dibenzyl sulfone) on pyrolysis at 290°C yields stillbene and toluene. Mechanism of pyrolysis of dibenzyl sulfones at 600-700°C has been reported.Benzyl sulfone forms sodium salt with metallic sodium and with sodium ethoxide. Cryoscopic behavior of benzyl sulfone was investigated.

Specifications

Synonyms

(Sulfonylbis(methylene))dibenzene | AKOS003626438 | Dibenzylsulfon | (phenylmethanesulfonylmethyl)benzene | Dibenzyl sulfone | 1, 1'-[Sulfonylbis(methylene)]bis[benzene] | BENZYL SULFONE; DIBENZYL SULPHONE; | [(benzylsulfonyl)methyl]benzene | Benzene, 1'-[s

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CS(=O)(=O)CC2=CC=CC=C2
• IUPAC Name: benzylsulfonylmethylbenzene
• InChIKey: AWHNUHMUCGRKRA-UHFFFAOYSA-N
• INCHI: 1S/C14H14O2S/c15-17(16,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
• Isomeric SMILES: C1=CC=C(C=C1)CS(=O)(=O)CC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 246.32
• Reaxy-Rn: 2050498
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050498&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 246.330 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 246.071 Da
• Monoisotopic Mass: 246.071 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1