Bis-(toluene-4-sulfonyl)methane - ≥98% , CAS No.15310-28-8

CAS: 15310-28-8 Cat. No.: B167505 Molecular Weight: 324.42 EC Number: 108-241-4

GRADE & PURITY ≥98%

Synonyms

SCHEMBL63945 | AKOS005255498 | MLS002707258 | 1,1'-(Methylenedisulfonyl)bis(4-methylbenzene) | 1,1'-(methanediyldisulfonyl)bis(4-methylbenzene) | BBL100827 | ditosylmethane | Bis-(toluene-4-sulfonyl)methane, AldrichCPR | 1-methyl-4-[(4-methylphenyl)sulfon

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL63945 | AKOS005255498 | MLS002707258 | 1, 1'-(Methylenedisulfonyl)bis(4-methylbenzene) | 1, 1'-(methanediyldisulfonyl)bis(4-methylbenzene) | BBL100827 | ditosylmethane | Bis-(toluene-4-sulfonyl)methane, AldrichCPR | 1-methyl-4-[(4-methylphenyl)sulfon

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)CS(=O)(=O)C2=CC=C(C=C2)C
• IUPAC Name: 1-methyl-4-[(4-methylphenyl)sulfonylmethylsulfonyl]benzene
• InChIKey: XLOXYWLRAKCDQL-UHFFFAOYSA-N
• INCHI: 1S/C15H16O4S2/c1-12-3-7-14(8-4-12)20(16,17)11-21(18,19)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)CS(=O)(=O)C2=CC=C(C=C2)C
• Molecular Weight: 324.42
• Reaxy-Rn: 2155056
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2155056&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

Associated Targets(Human)

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 324.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 324.049 Da
• Monoisotopic Mass: 324.049 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 473.000
• 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