2-Phenyl-2-(p-toluenesulfonyloxy)acetophenone - ≥97%(HPLC) , CAS No.1678-43-9

CAS: 1678-43-9 Cat. No.: P160254 Molecular Weight: 366.43 PubChem CID: 11728255

GRADE & PURITY ≥97%(HPLC)

Synonyms

2-Oxo-1,2-diphenylethyl 4-methylbenzenesulfonate | FT-0633760 | A882211 | 2-Oxo-1,2-diphenylethyl Tosylate | O-Tosylbenzoin | T71899 | Ethanone, 2-[[(4-methylphenyl)sulfonyl]oxy]-1,2-diphenyl- | AS-70373 | MFCD04038426 | 2-[(4-methylbenzenesulfonyl)oxy]-1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Oxo-1, 2-diphenylethyl 4-methylbenzenesulfonate | FT-0633760 | A882211 | 2-Oxo-1, 2-diphenylethyl Tosylate | O-Tosylbenzoin | T71899 | Ethanone, 2-[[(4-methylphenyl)sulfonyl]oxy]-1, 2-diphenyl- | AS-70373 | MFCD04038426 | 2-[(4-methylbenzenesulfonyl)oxy]-1

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3
• IUPAC Name: (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate
• InChIKey: DLDWUFCUUXXYTB-UHFFFAOYSA-N
• INCHI: 1S/C21H18O4S/c1-16-12-14-19(15-13-16)26(23,24)25-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,21H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3
• PubChem CID: 11728255
• Molecular Weight: 366.43
• Reaxy-Rn: 2225338

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes
      • Subclass Benzoins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Benzoins
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoins
• Alternative Parents: Alkyl-phenylketones p-Methylbenzenesulfonates Benzenesulfonate esters Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Benzoyl derivatives Aryl alkyl ketones Organosulfonic acid esters Sulfonyls Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoin - Alkyl-phenylketone - Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Phenylketone - Benzenesulfonyl group - Benzoyl - Aryl alkyl ketone - Aryl ketone - Toluene - Monocyclic benzene moiety - Organosulfonic acid ester - Benzenoid - Organosulfonic acid or derivatives - Sulfonyl - Organic sulfonic acid or derivatives - Ketone - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 366.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 366.093 Da
• Monoisotopic Mass: 366.093 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 545.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1