((4-(2-Chlorophenoxy)phenyl)sulfonyl)methionine , CAS No.1009715-74-5

CAS: 1009715-74-5 Cat. No.: C1317735 PubChem CID: 3679025

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CSCCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2Cl
• IUPAC Name: 2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
• InChIKey: VVLBKESFOSFQRN-UHFFFAOYSA-N
• INCHI: 1S/C17H18ClNO5S2/c1-25-11-10-15(17(20)21)19-26(22,23)13-8-6-12(7-9-13)24-16-5-3-2-4-14(16)18/h2-9,15,19H,10-11H2,1H3,(H,20,21)
• Isomeric SMILES: CSCCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=CC=C2Cl
• PubChem CID: 3679025

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Methionine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Methionine and derivatives
• Alternative Parents: Diphenylethers Diarylethers Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Thia fatty acids Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Sulfenyl compounds Carboxylic acids Monocarboxylic acids and derivatives Dialkylthioethers Carbonyl compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methionine or derivatives - Diphenylether - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenol ether - Phenoxy compound - Thia fatty acid - Halobenzene - Chlorobenzene - Benzenoid - Aryl halide - Aryl chloride - Organosulfonic acid amide - Fatty acyl - Monocyclic benzene moiety - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid - Dialkylthioether - Sulfenyl compound - Ether - Thioether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 415.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 415.031 Da
• Monoisotopic Mass: 415.031 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 546.000
• 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