2-Hydroxy-3-sulfopropanoic acid - ≥97% , CAS No.38769-05-0

CAS: 38769-05-0 Cat. No.: H1343801 Fórmula: C₃H₆O₆S Peso molecular: 170.14 Número CE: 824-860-9

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: C(C(C(=O)O)O)S(=O)(=O)O
• IUPAC Name: 2-hydroxy-3-sulfopropanoic acid
• InChIKey: CQQGIWJSICOUON-UHFFFAOYSA-N
• INCHI: 1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)
• Peso molecular: 170.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Hydroxy acids and derivatives
      • Subclass Alpha hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Hydroxy acids and derivatives
• Subclass: Alpha hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha hydroxy acids and derivatives
• Alternative Parents: Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydroxy acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Alcohol - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
• External Descriptors: carboxyalkanesulfonic acid

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: 170.140 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 169.989 Da
• Monoisotopic Mass: 169.989 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 210.000
• 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