3-(Propylsulfonamido)phenylboronic acid - ≥98% , CAS No.1072945-64-2

CAS: 1072945-64-2 Cat. No.: P1357879 Molecular Weight: 243.09 PubChem CID: 46738823

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)NS(=O)(=O)CCC)(O)O
• IUPAC Name: [3-(propylsulfonylamino)phenyl]boronic acid
• InChIKey: JZIHQVMLJAJFFZ-UHFFFAOYSA-N
• INCHI: 1S/C9H14BNO4S/c1-2-6-16(14,15)11-9-5-3-4-8(7-9)10(12)13/h3-5,7,11-13H,2,6H2,1H3
• Isomeric SMILES: B(C1=CC(=CC=C1)NS(=O)(=O)CCC)(O)O
• PubChem CID: 46738823
• Molecular Weight: 243.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Boronic acid derivative - Boronic acid - Organic metalloid salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 243.090 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 243.074 Da
• Monoisotopic Mass: 243.074 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 301.000
• 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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