4-Chlorophenyl Methyl Sulfone - ≥98% , CAS No.98-57-7

CAS: 98-57-7 Cat. No.: C153618 Molecular Weight: 190.64 EC Number: 202-682-7

GRADE & PURITY ≥98%

Synonyms

BSP7WNI0XX | 1-chloro-4-methylsulfonyl benzene | 4-METHYLSULFONYLBENZENE CHLORIDE | Maybridge1_004357 | HMS553O03 | NCGC00259416-01 | AKOS001023639 | 4-Chlorophenyl methyl sulfone | DTXSID3023974 | InChI=1/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H | 4

Storage

Room temperature

Shipped In

Normal

Overview

4-Chlorophenyl methyl sulfone (CPMSO2) is a sulfone analog of 4-chlorophenyl methyl sulfide. It is used as an intermediate for preparing sulfur-containing xenobiotics.

4-Chlorophenyl methyl sulfone may be used in the preparation of 4-(methylsulfonyl)aniline by reacting with ammonia.It may also be used as a standard during the quantification of 4-chlorophenyl methyl sulphide by HPLC in rat liver microsomes.

Specifications

Synonyms

BSP7WNI0XX | 1-chloro-4-methylsulfonyl benzene | 4-METHYLSULFONYLBENZENE CHLORIDE | Maybridge1_004357 | HMS553O03 | NCGC00259416-01 | AKOS001023639 | 4-Chlorophenyl methyl sulfone | DTXSID3023974 | InChI=1/C7H7ClO2S/c1-11(9, 10)7-4-2-6(8)3-5-7/h2-5H, 1H | 4

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180410
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180410
• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)Cl
• IUPAC Name: 1-chloro-4-methylsulfonylbenzene
• InChIKey: LMCOQDVJBWVNNI-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC=C(C=C1)Cl
• WGK Germany: 3
• RTECS: WR5730000
• Molecular Weight: 190.64
• Reaxy-Rn: 638281
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=638281&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Chlorobenzenes Aryl chlorides Sulfones Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 60°C/30mmHg(lit.)
• Melt Point(°C): 98 °C
• Molecular Weight: 190.650 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.986 Da
• Monoisotopic Mass: 189.986 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 209.000
• 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