3-(2-N,N-Dimethylsulfamoylphenyl)-5-fluorobenzoic acid - ≥98% , CAS No.1261996-26-2

CAS: 1261996-26-2 Cat. No.: N180931 Peso molecular: 323.3 PubChem CID: 53228755

GRADE & PURITY ≥98%

Synonyms

2'-(N,N-Dimethylsulfamoyl)-5-fluoro-[1,1'-biphenyl]-3-carboxylic acid | 3-(2-N,N-Dimethylsulfamoylphenyl)-5-fluorobenzoic acid | 2'-(N,N-Dimethylsulfamoyl)-5-fluoro-[1,1'-biphenyl]-3-carboxylicacid | 3-[2-(dimethylsulfamoyl)phenyl]-5-fluorobenzoic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2'-(N, N-Dimethylsulfamoyl)-5-fluoro-[1, 1'-biphenyl]-3-carboxylic acid | 3-(2-N, N-Dimethylsulfamoylphenyl)-5-fluorobenzoic acid | 2'-(N, N-Dimethylsulfamoyl)-5-fluoro-[1, 1'-biphenyl]-3-carboxylicacid | 3-[2-(dimethylsulfamoyl)phenyl]-5-fluorobenzoic acid |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN(C)S(=O)(=O)C1=CC=CC=C1C2=CC(=CC(=C2)F)C(=O)O
• IUPAC Name: 3-[2-(dimethylsulfamoyl)phenyl]-5-fluorobenzoic acid
• InChIKey: LWEJEDLHFHRGPV-UHFFFAOYSA-N
• INCHI: 1S/C15H14FNO4S/c1-17(2)22(20,21)14-6-4-3-5-13(14)10-7-11(15(18)19)9-12(16)8-10/h3-9H,1-2H3,(H,18,19)
• Isómeros SMILES: CN(C)S(=O)(=O)C1=CC=CC=C1C2=CC(=CC(=C2)F)C(=O)O
• PubChem CID: 53228755
• Peso molecular: 323.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: 3-halobenzoic acids Benzenesulfonamides Halobenzoic acids Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Carboxylic acids Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - 3-halobenzoic acid or derivatives - Benzenesulfonamide - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Organosulfonic acid amide - Aryl fluoride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 323.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 323.063 Da
• Monoisotopic Mass: 323.063 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 502.000
• 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