(3,5-Dimethyl-4-(morpholinosulfonyl)phenyl)boronic acid - ≥95% , CAS No.1704067-46-8

CAS: 1704067-46-8 Cat. No.: D1306334 Molecular Weight: 299.16

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C(=C1)C)S(=O)(=O)N2CCOCC2)C)(O)O
• IUPAC Name: (3,5-dimethyl-4-morpholin-4-ylsulfonylphenyl)boronic acid
• InChIKey: DPWCNHDAUCGNNQ-UHFFFAOYSA-N
• INCHI: 1S/C12H18BNO5S/c1-9-7-11(13(15)16)8-10(2)12(9)20(17,18)14-3-5-19-6-4-14/h7-8,15-16H,3-6H2,1-2H3
• Molecular Weight: 299.16

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 Morpholines Sulfonyls Boronic acids Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - M-xylene - Xylene - Morpholine - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Boronic acid derivative - Boronic acid - Organoheterocyclic compound - Oxacycle - Azacycle - Organic metalloid salt - Dialkyl ether - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic nitrogen compound - 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: 299.160 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 299.1 Da
• Monoisotopic Mass: 299.1 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 406.000
• 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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