2-Benzhydrylsulphinylacetic acid - ≥97% , CAS No.63547-24-0

CAS: 63547-24-0 Cat. No.: A708520 Molecular Weight: 274.3 EC Number: 691-787-5 PubChem CID: 3085267

GRADE & PURITY ≥97%

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528756311
• Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O
• IUPAC Name: 2-benzhydrylsulfinylacetic acid
• InChIKey: QARQPIWTMBRJFX-UHFFFAOYSA-N
• INCHI: 1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
• Isomeric SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O
• Alternate CAS: 112111-44-1,63547-24-0,112111-45-2
• PubChem CID: 3085267
• MeSH Entry Terms: benzyhydrylsulfinylacetic acid;CRL 40467;CRL-40467
• Molecular Weight: 274.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzyl alkyl sulfoxides Sulfoxides Sulfinyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzyl alkyl sulfoxide - Benzyl sulfoxide - Sulfoxide - Sulfinyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by 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: 274.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 274.066 Da
• Monoisotopic Mass: 274.066 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 299.000
• 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