Diphenyl sulfone (DPS) - analytical standard, ≥99.5% , CAS No.127-63-9

CAS: 127-63-9 Cat. No.: D109426 Molecular Weight: 218.27 Beilstein Registry Number: 1910573 EC Number: 204-853-1

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

DTXCID4021892 | MFCD00007548 | SCHEMBL30255 | 1,1'-Sulfonylbisbenzene | Difenylsulfon | 4-06-00-01490 (Beilstein Handbook Reference) | Diphenyl sulphone | AKOS005439508 | Phenyl sulphone | 1,1'-sulfonyldibenzene | Diphenyl sulfone, Vetec(TM) reagent grade

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXCID4021892 | MFCD00007548 | SCHEMBL30255 | 1, 1'-Sulfonylbisbenzene | Difenylsulfon | 4-06-00-01490 (Beilstein Handbook Reference) | Diphenyl sulphone | AKOS005439508 | Phenyl sulphone | 1, 1'-sulfonyldibenzene | Diphenyl sulfone, Vetec(TM) reagent grade

Specifications & Purity

analytical standard, ≥99.5%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2
• IUPAC Name: benzenesulfonylbenzene
• InChIKey: KZTYYGOKRVBIMI-UHFFFAOYSA-N
• INCHI: 1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2
• WGK Germany: 3
• RTECS: SX2400000
• Molecular Weight: 218.27
• Beilstein: 1910573
• Reaxy-Rn: 1910573
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1910573&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: Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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 benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• External Descriptors: sulfone

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)

HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

Discover Target: HTR6

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): 184°C
• Boil Point(°C): 379°C
• Melt Point(°C): 125-129°C
• Molecular Weight: 218.270 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.04 Da
• Monoisotopic Mass: 218.04 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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

References

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