4-Ethoxynaphthalene-1-sulfonyl chloride - ≥95% , CAS No.91222-55-8

CAS: 91222-55-8 Cat. No.: E1062815 Molecular Weight: 270.74 EC Number: 819-146-9 PubChem CID: 16772030

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)Cl
• IUPAC Name: 4-ethoxynaphthalene-1-sulfonyl chloride
• InChIKey: UMUUBVDEZWLVED-UHFFFAOYSA-N
• INCHI: 1S/C12H11ClO3S/c1-2-16-11-7-8-12(17(13,14)15)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3
• Isomeric SMILES: CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)Cl
• PubChem CID: 16772030
• Molecular Weight: 270.74

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: 1-naphthalene sulfonic acids and derivatives
• Alternative Parents: Alkyl aryl ethers Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalene sulfonic acid or derivatives - Alkyl aryl ether - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 270.730 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 270.012 Da
• Monoisotopic Mass: 270.012 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 349.000
• 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