4-Fluoroisoquinoline-5-sulfonyl chloride hydrochloride - ≥98% , CAS No.906820-08-4

CAS: 906820-08-4 Cat. No.: F999414 Número EC: 881-268-3 PubChem CID: 86686407

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=CN=CC(=C2C(=C1)S(=O)(=O)Cl)F.Cl
• IUPAC Name: 4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride
• InChIKey: CZBQKKWMAVBCJX-UHFFFAOYSA-N
• INCHI: 1S/C9H5ClFNO2S.ClH/c10-15(13,14)8-3-1-2-6-4-12-5-7(11)9(6)8;/h1-5H;1H
• Isómeros SMILES: C1=CC2=CN=CC(=C2C(=C1)S(=O)(=O)Cl)F.Cl
• PubChem CID: 86686407

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridines and derivatives Benzenoids Aryl fluorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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: 282.120 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 280.948 Da
• Monoisotopic Mass: 280.948 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 329.000
• 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: 2

XLogP3