4-(Trifluoromethoxy)benzenesulfonamide - ≥98%(HPLC) , CAS No.1513-45-7

CAS: 1513-45-7 Cat. No.: T161649 Molecular Weight: 241.18 EC Number: 670-801-3 PubChem CID: 2777211

GRADE & PURITY ≥98%(HPLC)

Synonyms

AM62596 | DTXSID00380415 | EN300-27004 | FT-0616878 | 4-Trifluoromethoxy benzenesulfonamide | F8884-1290 | InChI=1/C7H6F3NO3S/c8-7(9,10)14-5-1-3-6(4-2-5)15(11,12)13/h1-4H,(H2,11,12,13) | 4-(trifluoromethoxy)benzene-1-sulfonamide | BONGKREKICACID | SCHEMBL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AM62596 | DTXSID00380415 | EN300-27004 | FT-0616878 | 4-Trifluoromethoxy benzenesulfonamide | F8884-1290 | InChI=1/C7H6F3NO3S/c8-7(9, 10)14-5-1-3-6(4-2-5)15(11, 12)13/h1-4H, (H2, 11, 12, 13) | 4-(trifluoromethoxy)benzene-1-sulfonamide | BONGKREKICACID | SCHEMBL

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488193730
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193730
• Canonical Smiles: C1=CC(=CC=C1OC(F)(F)F)S(=O)(=O)N
• IUPAC Name: 4-(trifluoromethoxy)benzenesulfonamide
• InChIKey: RGOJCHYYBKMRLL-UHFFFAOYSA-N
• INCHI: 1S/C7H6F3NO3S/c8-7(9,10)14-5-1-3-6(4-2-5)15(11,12)13/h1-4H,(H2,11,12,13)
• Isomeric SMILES: C1=CC(=CC=C1OC(F)(F)F)S(=O)(=O)N
• WGK Germany: 3
• PubChem CID: 2777211
• Molecular Weight: 241.18
• Reaxy-Rn: 2653449

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Organosulfonamides Aminosulfonyl compounds Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Trihalomethane - Halomethane - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

• Solubility: Solubility in Methanol
• Melt Point(°C): 146-148°C
• Molecular Weight: 241.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 241.002 Da
• Monoisotopic Mass: 241.002 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 300.000
• 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