((4-(2-Chlorophenoxy)phenyl)sulfonyl)valine , CAS No.1448636-37-0

CAS: 1448636-37-0 Cat. No.: C995689 PubChem CID: 2958979

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2Cl
• IUPAC Name: 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
• InChIKey: CLUCIOWWTLBRMT-UHFFFAOYSA-N
• INCHI: 1S/C17H18ClNO5S/c1-11(2)16(17(20)21)19-25(22,23)13-9-7-12(8-10-13)24-15-6-4-3-5-14(15)18/h3-11,16,19H,1-2H3,(H,20,21)
• Isomeric SMILES: CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2Cl
• PubChem CID: 2958979

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: Valine and derivatives Diarylethers Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - Diphenylether - Diaryl ether - Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - 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 - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen 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: 383.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 383.059 Da
• Monoisotopic Mass: 383.059 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 540.000
• 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