Pentafluorobenzenesulfonyl chloride - ≥98% , CAS No.832-53-1

CAS: 832-53-1 Cat. No.: P124665 Molecular Weight: 266.57 Beilstein Registry Number: 2142325 EC Number: 212-620-0

GRADE & PURITY ≥98%

Synonyms

NSC96998 | NSC-96998 | UNII-2P6FR9SY79 | Pentafluorobenzenesulfonyl chloride, 99% | Benzene,1-chlorosulphonyl-2,3,4,5,6-pentafluoro- | PS-10806 | Benzenesulfonyl chloride, pentafluoro- | DTXSID50232213 | 2,3,4,5,6-Pentafluorobenzenesulfonyl choride | BP-2

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC96998 | NSC-96998 | UNII-2P6FR9SY79 | Pentafluorobenzenesulfonyl chloride, 99% | Benzene, 1-chlorosulphonyl-2, 3, 4, 5, 6-pentafluoro- | PS-10806 | Benzenesulfonyl chloride, pentafluoro- | DTXSID50232213 | 2, 3, 4, 5, 6-Pentafluorobenzenesulfonyl choride | BP-2

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)S(=O)(=O)Cl)F)F)F
• IUPAC Name: 2,3,4,5,6-pentafluorobenzenesulfonyl chloride
• InChIKey: UOJCTEGNHXRPKO-UHFFFAOYSA-N
• INCHI: 1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)S(=O)(=O)Cl)F)F)F
• WGK Germany: 3
• Molecular Weight: 266.57
• Beilstein: 2142325
• Reaxy-Rn: 2142325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2142325&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Fluorobenzenes Aryl fluorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Organofluoride - Organohalogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• 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

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.48
• Flash Point(°F): 194 °F
• Flash Point(°C): 90°C
• Boil Point(°C): 210°C
• Molecular Weight: 266.570 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 265.923 Da
• Monoisotopic Mass: 265.923 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 315.000
• 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

References

1. Hui Dong, Weitian Chen, Xiaoyu Lv, Yitong Jiang, Menghao Cheng, Aixin Chang, Yan Zhou, Tao Wang, Yintang Zhang, Zhaohui Li, Yanli Zhou, Maotian Xu.  (2025)  A Turn-On Fluorescent and Ratiometric Electrochemical Dual-Mode Probe for Hydrogen Peroxide Detection in Brain Microdialysates of Alzheimer’s Disease Mice.  ANALYTICAL CHEMISTRY,      [PMID:41343337] [10.1021/acs.analchem.5c05358]