2,3,4,5,6-Pentafluorophenyl 4-bromo-2-chlorobenzenesulfonate - ≥95% , CAS No.886361-22-4

CAS: 886361-22-4 Cat. No.: P1010560 Molecular Weight: 437.57 PubChem CID: 2783115

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Br)Cl)S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 4-bromo-2-chlorobenzenesulfonate
• InChIKey: IJNHXVWTRCYNQH-UHFFFAOYSA-N
• INCHI: 1S/C12H3BrClF5O3S/c13-4-1-2-6(5(14)3-4)23(20,21)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1Br)Cl)S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• PubChem CID: 2783115
• Molecular Weight: 437.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: Arylsulfonic acids and derivatives Benzenesulfonyl compounds Phenoxy compounds Bromobenzenes Fluorobenzenes Chlorobenzenes Organosulfonic acid esters Aryl bromides Aryl chlorides Aryl fluorides Sulfonyls Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Phenoxy compound - Bromobenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl fluoride - Aryl halide - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organofluoride - Organooxygen compound - Organosulfur compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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

• Melt Point(°C): 88-89°
• Molecular Weight: 437.560 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 435.86 Da
• Monoisotopic Mass: 435.86 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 505.000
• 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