N-[(4-fluoro-1-naphthyl)sulfonyl]-N-methylglycine - ≥97% , CAS No.650593-40-1

CAS: 650593-40-1 Cat. No.: N1035291 PubChem CID: 847773

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CN(CC(=O)O)S(=O)(=O)C1=CC=C(C2=CC=CC=C21)F
• IUPAC Name: 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid
• InChIKey: HHJDKKJPDLKEDN-UHFFFAOYSA-N
• INCHI: 1S/C13H12FNO4S/c1-15(8-13(16)17)20(18,19)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,8H2,1H3,(H,16,17)
• Isómeros SMILES: CN(CC(=O)O)S(=O)(=O)C1=CC=C(C2=CC=CC=C21)F
• PubChem CID: 847773

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-naphthalene sulfonic acids and derivatives
• Alternative Parents: 1-naphthalene sulfonamides Alpha amino acids and derivatives Organosulfonamides Aryl fluorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - Naphthalene sulfonamide - Alpha-amino acid or derivatives - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-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 1-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

Propiedades químicas y físicas

• Peso molecular: 297.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 297.047 Da
• Monoisotopic Mass: 297.047 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 461.000
• 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