ácido 4-(N,N-dimetilsulfamoil)-2-trifluorometilfenilborónico - ≥96% , CAS No.1279107-82-2

CAS: 1279107-82-2 Cat. No.: N180976 Peso molecular: 297.1

GRADE & PURITY ≥96%

Synonyms

MFCD18783152 | SB82500 | BS-20568 | DTXSID50681742 | (4-(N,N-Dimethylsulfamoyl)-2-(trifluoromethyl)phenyl)boronicacid | Boronic acid, B-[4-[(dimethylamino)sulfonyl]-2-(trifluoromethyl)phenyl]- | (4-(N,N-Dimethylsulfamoyl)-2-(trifluoromethyl)phenyl)boronic

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

MFCD18783152 | SB82500 | BS-20568 | DTXSID50681742 | (4-(N, N-Dimethylsulfamoyl)-2-(trifluoromethyl)phenyl)boronicacid | Boronic acid, B-[4-[(dimethylamino)sulfonyl]-2-(trifluoromethyl)phenyl]- | (4-(N, N-Dimethylsulfamoyl)-2-(trifluoromethyl)phenyl)boronic

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: B(C1=C(C=C(C=C1)S(=O)(=O)N(C)C)C(F)(F)F)(O)O
• IUPAC Name: [4-(dimethylsulfamoyl)-2-(trifluoromethyl)phenyl]boronic acid
• InChIKey: SYZSCAQVGVKZPK-UHFFFAOYSA-N
• INCHI: 1S/C9H11BF3NO4S/c1-14(2)19(17,18)6-3-4-8(10(15)16)7(5-6)9(11,12)13/h3-5,15-16H,1-2H3
• Isómeros SMILES: B(C1=C(C=C(C=C1)S(=O)(=O)N(C)C)C(F)(F)F)(O)O
• Peso molecular: 297.1
• Reaxy-Rn: 21243575
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21243575&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Boronic acids Organic metalloid salts Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organosulfur compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 297.060 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 297.045 Da
• Monoisotopic Mass: 297.045 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 407.000
• 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

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