What is the molecular formula of 4-[(Methylsulfonyl)methyl]phenylboronic acid?

The molecular formula is C8H11BO4S.

What is the molecular weight of 4-[(Methylsulfonyl)methyl]phenylboronic acid?

The molecular weight is 214.05 g/mol.

When was 4-[(Methylsulfonyl)methyl]phenylboronic acid first created in PubChem?

It was created on September 10, 2005.

What is the IUPAC Name of 4-[(Methylsulfonyl)methyl]phenylboronic acid?

The IUPAC Name is [4-(methylsulfonylmethyl)phenyl]boronic acid.

What is the InChIKey of 4-[(Methylsulfonyl)methyl]phenylboronic acid?

The InChIKey is TWTRWXGWOFPBJK-UHFFFAOYSA-N.

How many hydrogen bond donor counts does 4-[(Methylsulfonyl)methyl]phenylboronic acid have?

It has 2 hydrogen bond donor counts.

What is the topological polar surface area of 4-[(Methylsulfonyl)methyl]phenylboronic acid?

The topological polar surface area is 83 Å².

How many rotatable bond counts does 4-[(Methylsulfonyl)methyl]phenylboronic acid have?

It has 3 rotatable bond counts.

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4-[(Methylsulfonyl)methyl]phenylboronic acid

Name: 4-[(Methylsulfonyl)methyl]phenylboronic acid
SKU: ACM149104881
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Catalog NumberACM149104881

CAS Number149104-88-1

CategorySalt

4-[(Methylsulfonyl)methyl]phenylboronic acid

Synonyms

RARECHEM AH PB 0073;4-(METHYLSULFONYL)PHENYLBORONIC ACID;4-METHYLSULPHONYLPHENYLBORONIC ACID;4-(METHANESULFONYL)BENZENEBORONIC ACID;4-(METHANESULPHONYL)BENZENEBORONIC ACID;4-(METHANESULPHONYL)PHENYLBORONIC ACID;4-(METHANESULFONYL)PHENYLBORONIC ACID;AKOS B

IUPAC Name

(4-methylsulfonylphenyl)boronic acid

Molecular Weight

200.02g/mol

Molecular Formula

C7H9BO4S

Canonical SMILES

B(C1=CC=C(C=C1)S(=O)(=O)C)(O)O

InChI

InChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3

InChI Key

VDUKDQTYMWUSAC-UHFFFAOYSA-N

Application

4-[(Methylsulfonyl)methyl]phenylboronic acid, an off-white powder, is primarily utilized as a versatile reagent in various chemical reactions and processes. Its application spans across sequential Suzuki cross-coupling reactions and copper-catalyzed oxidative trifluoromethylthiolation of aryl boronic acids. Additionally, it facilitates directed metalation and regioselective functionalization of heterocycles such as 3-bromofuran. The compound is also crucial in Barton-Zard pyrrole cyclocondensations, Baeyer-Villiger oxidations, dipolar cycloaddition, and palladium-catalyzed cross-coupling processes. Furthermore, it plays a role in continuous flow Suzuki reactions for synthesizing intermediates like those in odanacatib production. This reagent is instrumental in the preparation of diarylaminopyridines for their potential anti-malarial effects, in hydropyranopyrazine formation via chloropyrazinecarboxaldehyde and olefination, and in the development of biaryl sulfone derivatives as histamine H3 receptor antagonists. It also serves in creating novel kinase inhibitor scaffolds with possible antitumor benefits and exhibits activity in inhibiting the Hepatitis C virus.

Complexity

248

Covalently-Bonded Unit Count

Exact Mass

200.03146g/mol

Formal Charge

Heavy Atom Count

Monoisotopic Mass

200.03146g/mol

Rotatable Bond Count

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