4-(Pentafluoro-lambda6-sulfanyl)benzoic acid - ≥95% , CAS No.832-32-6

CAS: 832-32-6 Cat. No.: P1364499 Summenformel: C₇H₅F₅O₂S Molekulargewicht: 248.17 EG-Nummer: 807-682-6 PubChem CID: 2779210

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC=C1C(=O)O)S(F)(F)(F)(F)F
• IUPAC Name: 4-(pentafluoro-λ6-sulfanyl)benzoic acid
• InChIKey: KNXWKVQRYPQFOT-UHFFFAOYSA-N
• INCHI: 1S/C7H5F5O2S/c8-15(9,10,11,12)6-3-1-5(2-4-6)7(13)14/h1-4H,(H,13,14)
• Isomere SMILES: C1=CC(=CC=C1C(=O)O)S(F)(F)(F)(F)F
• PubChem CID: 2779210
• Molekulargewicht: 248.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Sulfanylbenzoic acids and derivatives
          • Ebene6 P-sulfanylbenzoic acids and derivatives
            • Ebene7 P-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - P-sulfanylbenzoic acids and derivatives
• Direct Parent: P-sulfanylbenzoic acids
• Alternative Parents: Benzoic acids Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organosulfur compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-sulfanylbenzoic acid - Benzoic acid - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as p-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 248.170 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 247.993 Da
• Monoisotopic Mass: 247.993 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 276.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 832-32-6, the molecular formula is C7H5F5O2S, and the molecular weight is 248.17 g/mol. InChIKey KNXWKVQRYPQFOT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.