N-[[4-(2-Methoxyphenoxy)phenyl]sulfonyl]-beta-alanine , CAS No.606944-94-9

CAS: 606944-94-9 Cat. No.: N1043069 Peso molecular: 351.4 PubChem CID: 1190532

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NCCC(=O)O
• IUPAC Name: 3-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid
• InChIKey: OZNOLZBABTUUMX-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO6S/c1-22-14-4-2-3-5-15(14)23-12-6-8-13(9-7-12)24(20,21)17-11-10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)
• Isómeros SMILES: COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NCCC(=O)O
• PubChem CID: 1190532
• Peso molecular: 351.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Beta amino acids and derivatives Diarylethers Benzenesulfonamides Benzenesulfonyl compounds Methoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Beta amino acid or derivatives - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 351.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 351.078 Da
• Monoisotopic Mass: 351.078 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 495.000
• 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