3-Methylsulfonylaminophenylboronic acid, pinacol ester(contains varying amounts of Anhydride) - ≥97% , CAS No.305448-92-4

CAS: 305448-92-4 Cat. No.: M183565 Molecular Weight: 297.2 EC Number: 626-868-6

GRADE & PURITY ≥97%

Synonyms

SY008434 | N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide | N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-methanesulfonamide | 3-(Methanesulfonylamino)phenylboronic acid pinacol ester, 97% | N-[3-(TETRAMETHYL-1,3,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY008434 | N-[3-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]methanesulfonamide | N-[3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-phenyl]-methanesulfonamide | 3-(Methanesulfonylamino)phenylboronic acid pinacol ester, 97% | N-[3-(TETRAMETHYL-1, 3,

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488199248
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NS(=O)(=O)C
• IUPAC Name: N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
• InChIKey: LBTPCAAJDFFVTA-UHFFFAOYSA-N
• INCHI: 1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)10-7-6-8-11(9-10)15-20(5,16)17/h6-9,15H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NS(=O)(=O)C
• WGK Germany: 3
• Molecular Weight: 297.2
• Reaxy-Rn: 14199841
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14199841&ln=

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 Dioxaborolanes Boronic acid esters Aminosulfonyl compounds Oxacyclic compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Organic sulfonic acid amide - 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 - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Aromatic heteromonocyclic 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

• Melt Point(°C): 153-157°C
• Molecular Weight: 297.200 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 297.121 Da
• Monoisotopic Mass: 297.121 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 441.000
• 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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