4-(N,N-Dimethylaminosulfonyl)phenylboronic acid pinacol ester - ≥96% , CAS No.486422-04-2

CAS: 486422-04-2 Cat. No.: N184729 Molecular Weight: 311.2 EC Number: 975-886-3

GRADE & PURITY ≥96%

Synonyms

4-(N,N-Dimethylaminosulphonyl)benzeneboronic acid pinacol ester | AB14727 | 4-(N,N-DIMETHYLAMINOSULFONYL)PHENYLBORONIC ACID PINACOL ESTER | AKOS022182191 | DTXSID50397619 | 4-(N,N-Dimethylsulfamoyl)benzene-boronic acid, pinacol ester | SY122918 | 4-(N,N-D

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(N, N-Dimethylaminosulphonyl)benzeneboronic acid pinacol ester | AB14727 | 4-(N, N-DIMETHYLAMINOSULFONYL)PHENYLBORONIC ACID PINACOL ESTER | AKOS022182191 | DTXSID50397619 | 4-(N, N-Dimethylsulfamoyl)benzene-boronic acid, pinacol ester | SY122918 | 4-(N, N-D

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(=O)(=O)N(C)C
• IUPAC Name: N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• InChIKey: CTBRPVYZBIZUDQ-UHFFFAOYSA-N
• INCHI: 1S/C14H22BNO4S/c1-13(2)14(3,4)20-15(19-13)11-7-9-12(10-8-11)21(17,18)16(5)6/h7-10H,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(=O)(=O)N(C)C
• Molecular Weight: 311.2
• Reaxy-Rn: 14400506
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14400506&ln=

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 Organosulfonamides Dioxaborolanes Boronic acid esters Aminosulfonyl compounds Oxacyclic compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Boronic acid ester - 1,3,2-dioxaborolane - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen 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: 311.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 311.136 Da
• Monoisotopic Mass: 311.136 Da
• Topological Polar Surface Area: 64.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 460.000
• 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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