N-[(4-phenoxyphenyl)sulfonyl]-beta-alanine - ≥95% , CAS No.294661-61-3

CAS: 294661-61-3 Cat. No.: N980896 PubChem CID: 667737

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)NCCC(=O)O
• IUPAC Name: 3-[(4-phenoxyphenyl)sulfonylamino]propanoic acid
• InChIKey: NFWALENORDGHOL-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO5S/c17-15(18)10-11-16-22(19,20)14-8-6-13(7-9-14)21-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,17,18)
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)NCCC(=O)O
• PubChem CID: 667737

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Beta amino acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Beta amino acid or derivatives - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Chemical and Physical Properties

• Molecular Weight: 321.300 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 321.067 Da
• Monoisotopic Mass: 321.067 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 445.000
• 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