4-(Neopentyloxysulfonyl)benzeneboronic acid - ≥96% , CAS No.957060-74-1

CAS: 957060-74-1 Cat. No.: B732008 Molecular Weight: 272.13 PubChem CID: 44119175

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)C)(O)O
• IUPAC Name: [4-(2,2-dimethylpropoxysulfonyl)phenyl]boronic acid
• InChIKey: HDSWCPUGAFITCT-UHFFFAOYSA-N
• INCHI: 1S/C11H17BO5S/c1-11(2,3)8-17-18(15,16)10-6-4-9(5-7-10)12(13)14/h4-7,13-14H,8H2,1-3H3
• Isomeric SMILES: B(C1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)C)(O)O
• PubChem CID: 44119175
• Molecular Weight: 272.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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: 272.130 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 272.089 Da
• Monoisotopic Mass: 272.089 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 347.000
• 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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