4-Methylsulfonylphenylboronic acid, pinacol ester - ≥98% , CAS No.603143-27-7

CAS: 603143-27-7 Cat. No.: M185504 Molecular Weight: 282.2 EC Number: 675-103-2

GRADE & PURITY ≥98%

Synonyms

4,4,5,5-tetra methyl-2-(4-(methylsulfonyl)phenyl)-1,3,2-dioxaborolane | AS-2743 | Z1741964481 | 4-Methylsulfonylphenylboronic acid,pinacol ester | BDOSWBBKOSGKAV-UHFFFAOYSA-N | n-methyliodofluoroacetamide | AB22736 | SCHEMBL10904 | AKOS015960086 | 2-(4-me

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 4, 5, 5-tetra methyl-2-(4-(methylsulfonyl)phenyl)-1, 3, 2-dioxaborolane | AS-2743 | Z1741964481 | 4-Methylsulfonylphenylboronic acid, pinacol ester | BDOSWBBKOSGKAV-UHFFFAOYSA-N | n-methyliodofluoroacetamide | AB22736 | SCHEMBL10904 | AKOS015960086 | 2-(4-me

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193141
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(=O)(=O)C
• IUPAC Name: 4,4,5,5-tetramethyl-2-(4-methylsulfonylphenyl)-1,3,2-dioxaborolane
• InChIKey: BDOSWBBKOSGKAV-UHFFFAOYSA-N
• INCHI: 1S/C13H19BO4S/c1-12(2)13(3,4)18-14(17-12)10-6-8-11(9-7-10)19(5,15)16/h6-9H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(=O)(=O)C
• Molecular Weight: 282.2
• Reaxy-Rn: 14227527
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14227527&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Sulfones Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Boronic acid ester - 1,3,2-dioxaborolane - Sulfone - Sulfonyl - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organoboron compound - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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: 282.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 282.11 Da
• Monoisotopic Mass: 282.11 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 414.000
• 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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