4-(1H-Pyrazol-1-ylsulfonyl)phenylboronic acid - ≥98% , CAS No.957061-02-8

CAS: 957061-02-8 Cat. No.: H188741 Molecular Weight: 252.1 PubChem CID: 44119691

GRADE & PURITY ≥98%

Synonyms

(4-((1H-Pyrazol-1-yl)sulfonyl)phenyl)boronicacid | DTXSID20657373 | C9H9BN2O4S | AKOS015854211 | AMY32822 | A858912 | (4-pyrazol-1-ylsulfonylphenyl)boronic acid | 4-(1H-Pyrazol-1-ylsulphonyl)benzeneboronic acid | FT-0687798 | MFCD09027235 | (4-((1H-Pyrazo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(4-((1H-Pyrazol-1-yl)sulfonyl)phenyl)boronicacid | DTXSID20657373 | C9H9BN2O4S | AKOS015854211 | AMY32822 | A858912 | (4-pyrazol-1-ylsulfonylphenyl)boronic acid | 4-(1H-Pyrazol-1-ylsulphonyl)benzeneboronic acid | FT-0687798 | MFCD09027235 | (4-((1H-Pyrazo

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)S(=O)(=O)N2C=CC=N2)(O)O
• IUPAC Name: (4-pyrazol-1-ylsulfonylphenyl)boronic acid
• InChIKey: JEIPACYLLOVWOL-UHFFFAOYSA-N
• INCHI: 1S/C9H9BN2O4S/c13-10(14)8-2-4-9(5-3-8)17(15,16)12-7-1-6-11-12/h1-7,13-14H
• Isomeric SMILES: B(C1=CC=C(C=C1)S(=O)(=O)N2C=CC=N2)(O)O
• PubChem CID: 44119691
• Molecular Weight: 252.1

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 Sulfonyls Pyrazoles Organosulfonic acids and derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Azole - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Boronic acid - Boronic acid derivative - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic 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: 252.060 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 252.038 Da
• Monoisotopic Mass: 252.038 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 348.000
• 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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