3-Hydroxy-2-(naphthalene-2-sulfonamido)butanoic acid - ≥95% , CAS No.1008972-08-4

CAS: 1008972-08-4 Cat. No.: H983364 Molecular Weight: 309.33 PubChem CID: 4840496

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(C(=O)O)NS(=O)(=O)C1=CC2=CC=CC=C2C=C1)O
• IUPAC Name: 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoic acid
• InChIKey: AMMYKSFYQAISTF-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO5S/c1-9(16)13(14(17)18)15-21(19,20)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13,15-16H,1H3,(H,17,18)
• Isomeric SMILES: CC(C(C(=O)O)NS(=O)(=O)C1=CC2=CC=CC=C2C=C1)O
• PubChem CID: 4840496
• Molecular Weight: 309.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-naphthalene sulfonic acids and derivatives
• Alternative Parents: 2-naphthalene sulfonamides Alpha amino acids and derivatives Beta hydroxy acids and derivatives Organosulfonamides Aminosulfonyl compounds Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonamide - 2-naphthalene sulfonamide - Alpha-amino acid or derivatives - Beta-hydroxy acid - Hydroxy acid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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: 309.340 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 309.067 Da
• Monoisotopic Mass: 309.067 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 472.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1