((2,6-Dichlorophenyl)sulfonyl)alanine - ≥97% , CAS No.1008050-81-4

CAS: 1008050-81-4 Cat. No.: D1027126 Fórmula: C9H9Cl2NO4S PubChem CID: 3729097

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: CC(C(=O)O)NS(=O)(=O)C1=C(C=CC=C1Cl)Cl
• IUPAC Name: 2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
• InChIKey: PAUBDKVONJBMDJ-UHFFFAOYSA-N
• INCHI: 1S/C9H9Cl2NO4S/c1-5(9(13)14)12-17(15,16)8-6(10)3-2-4-7(8)11/h2-5,12H,1H3,(H,13,14)
• SMILES isoméricas: CC(C(=O)O)NS(=O)(=O)C1=C(C=CC=C1Cl)Cl
• PubChem CID: 3729097

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alanine and derivatives
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Dichlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alanine or derivatives - Benzenesulfonamide - Benzenesulfonyl group - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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

Propriedades químicas e físicas

• Peso molecular: 298.140 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 296.963 Da
• Monoisotopic Mass: 296.963 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 371.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1008050-81-4, the molecular formula is C9H9Cl2NO4S. InChIKey PAUBDKVONJBMDJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.