ST50134595 - ≥95% , CAS No.613657-60-6

CAS: 613657-60-6 Cat. No.: S1050070 Formule: C14H10F3NO4S Numéro CE: 691-189-4 PubChem CID: 697779

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)O

IUPAC Name

3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid

InChIKey

LTXNSYUJJVHELV-UHFFFAOYSA-N

INCHI

1S/C14H10F3NO4S/c15-14(16,17)10-4-2-6-12(8-10)23(21,22)18-11-5-1-3-9(7-11)13(19)20/h1-8,18H,(H,19,20)

Isomères SMILES

C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F)C(=O)O

PubChem CID

697779

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Carboxylic acids Monocarboxylic acids and derivatives Alkyl fluorides Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 345.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 345.028 Da
• Monoisotopic Mass: 345.028 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 529.000
• 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

Foire aux questions

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.

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

The CAS Number is 613657-60-6, the molecular formula is C14H10F3NO4S. InChIKey LTXNSYUJJVHELV-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.