[2-(ethanesulfonyl)phenyl]boronic acid

• ChemBase ID: 813285
• Molecular Formular: C8H11BO4S
• Molecular Mass: 214.04654
• Monoisotopic Mass: 214.04711023
• SMILES: B(O)(O)c1c(cccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccccc1B(O)O
• InChI: InChI=1S/C8H11BO4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6,10-11H,2H2,1H3
• InChIKey: GNCPGKLAKBQXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(ethanesulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(ethanesulfonyl)phenylboronic acid
• Synonyms: 2-ETHYLSULFONYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 1042443-60-6

CALCULATED PROPERTIES

• Acid pKa: 8.037484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8772489
• LogD (pH = 7.4): 0.78883916
• Log P: 0.8785
• Molar Refractivity: 49.2727 cm^3
• Polarizability: 21.386395 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%