N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-ethoxybenzenesulfonamide , CAS No.440087-66-1

CAS: 440087-66-1 Cat. No.: N969455 Peso molecular: 377.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=CC=CC=C32)O)Cl
• IUPAC Name: N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-ethoxybenzenesulfonamide
• InChIKey: XQNTUIOPVTWXCP-UHFFFAOYSA-N
• INCHI: 1S/C18H16ClNO4S/c1-2-24-12-7-9-13(10-8-12)25(22,23)20-17-11-16(19)18(21)15-6-4-3-5-14(15)17/h3-11,20-21H,2H2,1H3
• Peso molecular: 377.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Chloronaphthalenes Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Organosulfonamides Aryl chlorides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Chloronaphthalene - 1-naphthol - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Organosulfonic acid amide - Monocyclic benzene moiety - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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: 377.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 377.049 Da
• Monoisotopic Mass: 377.049 Da
• Topological Polar Surface Area: 84.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 530.000
• 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