C2BL8C9Zwy , CAS No.754142-38-6

CAS: 754142-38-6 Cat. No.: C668018 Summenformel: C₂₀H₁₄N₂O₄S Molekulargewicht: 378.4

Synonyms

2-Naphthalenesulfonic acid, 5-((2-hydroxy-1-naphthalenyl)azo)-|2-Naphthalenesulfonic acid, 5-(2-(2-hydroxy-1-naphthalenyl)diazenyl)-|5-(2-(2-Hydroxy-1-naphthalenyl)diazenyl)-2-naphthalenesulfonic acid|2-Naphthalenesulfonic acid, 5-(2-(2-oxo-1(2H)-naphthalenylidene)hydrazinyl)-|NSC45576, 2|5-((2-hydroxy-1-naphthyl)diazenyl)-2-naphthalenesulfonic acid|5-[(2-hydroxy-1-naphthalenyl)azo]-2-naphthalenesulfonic acid|(E)-5-((2-hydroxynaphthalen-1-yl)diazenyl)naphthalene-2-sulfonic acid

Storage

Room temperature

Spezifikationen

Synonyme

2-Naphthalenesulfonic acid, 5-((2-hydroxy-1-naphthalenyl)azo)- | 2-Naphthalenesulfonic acid, 5-(2-(2-hydroxy-1-naphthalenyl)diazenyl)- | 5-(2-(2-Hydroxy-1-naphthalenyl)diazenyl)-2-naphthalenesulfonic acid | 2-Naphthalenesulfonic acid, 5-(2-(2-oxo-1(2H)-naphthalenylidene)hydrazinyl)- | NSC45576, 2 | 5-((2-hydroxy-1-naphthyl)diazenyl)-2-nap Show more

Storage

Room temperature

Produkteigenschaften

ALogP

4.6

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC4=C3C=CC(=C4)S(=O)(=O)O)O

IUPAC Name

5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid

InChIKey

COUYJSSQPKTVIQ-UHFFFAOYSA-N

INCHI

1S/C20H14N2O4S/c23-19-11-8-13-4-1-2-6-17(13)20(19)22-21-18-7-3-5-14-12-15(27(24,25)26)9-10-16(14)18/h1-12,23H,(H,24,25,26)

Isomere SMILES

C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC4=C3C=CC(=C4)S(=O)(=O)O)O

Molekulargewicht

378.4

Reaxy-Rn

709312

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=709312&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass 1,1'-azonaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: 1,1'-azonaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,1'-azonaphthalenes
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonates Naphthols and derivatives 1-sulfo,2-unsubstituted aromatic compounds 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1,1'-azonaphthalene - 2-naphthalene sulfonate - Naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonate - 2-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 378.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 378.067 Da
• Monoisotopic Mass: 378.067 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 647.000
• 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