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

CAS: 613657-60-6 Cat. No.: S1050070 EC Number: 691-189-4 PubChem CID: 697779

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric 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
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 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