2,3,4,5,6-Pentafluorophenyl 5-bromo-2-thiophenesulfonate - ≥95% , CAS No.885949-67-7

CAS: 885949-67-7 Cat. No.: P1026090 Molecular Weight: 409.15 PubChem CID: 2783226

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(SC(=C1)Br)S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-bromothiophene-2-sulfonate
• InChIKey: ARONUGGUBQPRMS-UHFFFAOYSA-N
• INCHI: 1S/C10H2BrF5O3S2/c11-3-1-2-4(20-3)21(17,18)19-10-8(15)6(13)5(12)7(14)9(10)16/h1-2H
• Isomeric SMILES: C1=C(SC(=C1)Br)S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• PubChem CID: 2783226
• Molecular Weight: 409.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylsulfonic acids and derivatives
• Alternative Parents: Phenoxy compounds Fluorobenzenes 2,5-disubstituted thiophenes Organosulfonic acid esters Aryl fluorides Aryl bromides Sulfonyls Heteroaromatic compounds Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Arylsulfonic acid or derivatives - Phenoxy compound - 2,5-disubstituted thiophene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Benzenoid - Organosulfonic acid ester - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Sulfonyl - Organoheterocyclic compound - Organohalogen compound - Organofluoride - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as arylsulfonic acids and derivatives. These are organic compounds containing an aryl group attached to the sulfonic acid group (or a derivative thereof).
• 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: 409.200 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 407.855 Da
• Monoisotopic Mass: 407.855 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 460.000
• 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