((4-(o-Tolyloxy)phenyl)sulfonyl)methionine , CAS No.1009755-91-2

CAS: 1009755-91-2 Cat. No.: O949304 PubChem CID: 4104931

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC(CCSC)C(=O)O
• IUPAC Name: 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
• InChIKey: LNDYBZOIEYVQNT-UHFFFAOYSA-N
• INCHI: 1S/C18H21NO5S2/c1-13-5-3-4-6-17(13)24-14-7-9-15(10-8-14)26(22,23)19-16(18(20)21)11-12-25-2/h3-10,16,19H,11-12H2,1-2H3,(H,20,21)
• Isomeric SMILES: CC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC(CCSC)C(=O)O
• PubChem CID: 4104931

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 Toluenes Thia fatty acids Organosulfonamides Aminosulfonyl compounds Sulfenyl compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methionine or derivatives - Diphenylether - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Thia fatty acid - Toluene - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Dialkylthioether - Sulfenyl compound - Thioether - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen 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: 395.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 395.086 Da
• Monoisotopic Mass: 395.086 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 26
• 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