(4-(N-cyclopentylsulfamoyl)-3,5-dimethylphenyl)boronic acid - ≥98% , CAS No.1704097-46-0

CAS: 1704097-46-0 Cat. No.: N1291253 Molecular Weight: 297.2

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C(=C1)C)S(=O)(=O)NC2CCCC2)C)(O)O
• IUPAC Name: [4-(cyclopentylsulfamoyl)-3,5-dimethylphenyl]boronic acid
• InChIKey: OTXYDMVQKWRULL-UHFFFAOYSA-N
• INCHI: 1S/C13H20BNO4S/c1-9-7-11(14(16)17)8-10(2)13(9)20(18,19)15-12-5-3-4-6-12/h7-8,12,15-17H,3-6H2,1-2H3
• Molecular Weight: 297.2

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 m-Xylenes Organosulfonamides Aminosulfonyl compounds Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Xylene - M-xylene - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - 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

• Molecular Weight: 297.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 297.121 Da
• Monoisotopic Mass: 297.121 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 405.000
• 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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