N-((4-(2-Methoxyphenoxy)phenyl)sulfonyl)alanine , CAS No.1008052-20-7

CAS: 1008052-20-7 Cat. No.: N1028979 Molecular Weight: 351.37 PubChem CID: 3301087

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2OC
• IUPAC Name: 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid
• InChIKey: QUWHLOBHPRYVHJ-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO6S/c1-11(16(18)19)17-24(20,21)13-9-7-12(8-10-13)23-15-6-4-3-5-14(15)22-2/h3-11,17H,1-2H3,(H,18,19)
• Isomeric SMILES: CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2OC
• PubChem CID: 3301087
• Molecular Weight: 351.37

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: Alanine 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 Carbonyl compounds Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Alanine or derivatives - Diaryl ether - Alpha-amino acid or derivatives - 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 - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - 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: 351.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• 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: 509.000
• 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