Methyl p-Tolyl Sulfone - ≥98%(GC) , CAS No.3185-99-7

CAS: 3185-99-7 Cat. No.: M158446 Molecular Weight: 170.23 EC Number: 221-682-8

GRADE & PURITY ≥98%(GC)

Synonyms

(p-Tolylsulfonyl)methane | InChI=1/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H | CCG-49782 | Methyl p-tolylsulfone | SY002922 | Ts-Me | p-(Methylsulphonyl)toluene | HMS1527I11 | 4-methylsulfonyltoluene | p-(Methylsulfonyl)toluol | W-106873 | AKOS000352

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(p-Tolylsulfonyl)methane | InChI=1/C8H10O2S/c1-7-3-5-8(6-4-7)11(2, 9)10/h3-6H, 1-2H | CCG-49782 | Methyl p-tolylsulfone | SY002922 | Ts-Me | p-(Methylsulphonyl)toluene | HMS1527I11 | 4-methylsulfonyltoluene | p-(Methylsulfonyl)toluol | W-106873 | AKOS000352

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182484
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182484
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)C
• IUPAC Name: 1-methyl-4-methylsulfonylbenzene
• InChIKey: YYDNBUBMBZRNQQ-UHFFFAOYSA-N
• INCHI: 1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)C
• WGK Germany: 1
• Molecular Weight: 170.23
• Reaxy-Rn: 607296
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607296&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Benzenesulfonyl compounds Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - 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 tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 140°C/3mmHg(lit.)
• Melt Point(°C): 88 °C
• Molecular Weight: 170.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.04 Da
• Monoisotopic Mass: 170.04 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 205.000
• 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