Naphthalen-1-yl trifluoromethanesulfonate - ≥97% , CAS No.99747-74-7

CAS: 99747-74-7 Cat. No.: N697583 Molecular Weight: 276.23 EC Number: 623-315-0 PubChem CID: 378884

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2OS(=O)(=O)C(F)(F)F
• IUPAC Name: naphthalen-1-yl trifluoromethanesulfonate
• InChIKey: WQWUQDVFRYMMCY-UHFFFAOYSA-N
• INCHI: 1S/C11H7F3O3S/c12-11(13,14)18(15,16)17-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC=C2OS(=O)(=O)C(F)(F)F
• PubChem CID: 378884
• Molecular Weight: 276.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Trifluoromethanesulfonates Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Trifluoromethanesulfonate - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists 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

Chemical and Physical Properties

• Molecular Weight: 276.230 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 276.007 Da
• Monoisotopic Mass: 276.007 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 385.000
• 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