4-Methylsulfinylphenylboronic acid, pinacol ester - ≥95% , CAS No.1016641-70-5

CAS: 1016641-70-5 Cat. No.: M178758 Molecular Weight: 266.2

GRADE & PURITY ≥95%

Synonyms

SCHEMBL3214269 | D76784 | 4,4,5,5-tetramethyl-2-(4-methylsulfinylphenyl)-1,3,2-dioxaborolane | 4-Methylsulfinylphenylboronic acid pinacol ester | 4,4,5,5-Tetramethyl-2-(4-(methylsulfinyl)-phenyl)-1,3,2-dioxaborolane | 4,4,5,5-Tetramethyl-2-(4-(methylsulfi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL3214269 | D76784 | 4, 4, 5, 5-tetramethyl-2-(4-methylsulfinylphenyl)-1, 3, 2-dioxaborolane | 4-Methylsulfinylphenylboronic acid pinacol ester | 4, 4, 5, 5-Tetramethyl-2-(4-(methylsulfinyl)-phenyl)-1, 3, 2-dioxaborolane | 4, 4, 5, 5-Tetramethyl-2-(4-(methylsulfi

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(=O)C
• IUPAC Name: 4,4,5,5-tetramethyl-2-(4-methylsulfinylphenyl)-1,3,2-dioxaborolane
• InChIKey: NWLRDFRSFJEVCD-UHFFFAOYSA-N
• INCHI: 1S/C13H19BO3S/c1-12(2)13(3,4)17-14(16-12)10-6-8-11(9-7-10)18(5)15/h6-9H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(=O)C
• Molecular Weight: 266.2
• Reaxy-Rn: 15647869
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15647869&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl sulfoxides
• Alternative Parents: Dioxaborolanes Boronic acid esters Sulfoxides Sulfinyl compounds Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl sulfoxide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Sulfoxide - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Sulfinyl compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl 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: 266.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 266.115 Da
• Monoisotopic Mass: 266.115 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3