2-Phenylsulfonylacetophenone - ≥98% , CAS No.3406-03-9

CAS: 3406-03-9 Cat. No.: P303477 Formula: C₁₄H₁₂O₃S Molecular Weight: 260.31 EC Number: 222-292-0 PubChem CID: 76949

GRADE & PURITY ≥98%

Synonyms

2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy- | Benzoyl(phenylsulfonyl)methane | 1-phenyl-2-(phenylsulfonyl)ethan-1-one | Ethanone, 1-phenyl-2-(phenylsulphonyl)- | 2-(Phenylsulphonyl)acetophenone | P0828 | Phenylacyl phenyl sulfone | 1-Phenyl-2-(phenylsulp

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy- | Benzoyl(phenylsulfonyl)methane | 1-phenyl-2-(phenylsulfonyl)ethan-1-one | Ethanone, 1-phenyl-2-(phenylsulphonyl)- | 2-(Phenylsulphonyl)acetophenone | P0828 | Phenylacyl phenyl sulfone | 1-Phenyl-2-(phenylsulp

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488185349

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185349

Canonical Smiles

C1=CC=C(C=C1)C(=O)CS(=O)(=O)C2=CC=CC=C2

IUPAC Name

2-(benzenesulfonyl)-1-phenylethanone

InChIKey

DREVPGKOIZVPQV-UHFFFAOYSA-N

INCHI

1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2

Isomeric SMILES

C1=CC=C(C=C1)C(=O)CS(=O)(=O)C2=CC=CC=C2

PubChem CID

76949

Molecular Weight

260.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzenesulfonyl compounds Benzoyl derivatives Aryl alkyl ketones Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzenesulfonyl group - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Sulfonyl - Sulfone - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mus musculus (284745 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Benzene
• x_melt_point_char: 91-95°C
• Molecular Weight: 260.310 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 260.051 Da
• Monoisotopic Mass: 260.051 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 368.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3406-03-9, the molecular formula is C14H12O3S, and the molecular weight is 260.31 g/mol. InChIKey DREVPGKOIZVPQV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.