4-({[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)butanoic acid - ≥95% , CAS No.612043-44-4

CAS: 612043-44-4 Cat. No.: C958344 Molecular Weight: 345.720

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1S(=O)(=O)NCCCC(=O)O)C(F)(F)F)Cl
• IUPAC Name: 4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
• InChIKey: SOTWEMRFHGITKZ-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClF3NO4S/c12-9-4-3-7(6-8(9)11(13,14)15)21(19,20)16-5-1-2-10(17)18/h3-4,6,16H,1-2,5H2,(H,17,18)
• Molecular Weight: 345.720

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 Gamma amino acids 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
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonamides Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Trifluoromethylbenzene - Benzenesulfonamide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organochloride - Organohalogen compound - Alkyl halide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Alkyl fluoride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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: 345.720 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 345.005 Da
• Monoisotopic Mass: 345.005 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 463.000
• 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