[3-(ethanesulfinyl)phenyl]boronic acid

• ChemBase ID: 291169
• Molecular Formular: C8H11BO3S
• Molecular Mass: 198.04714
• Monoisotopic Mass: 198.05219561
• SMILES: O=S(c1cc(B(O)O)ccc1)CC
• Canonical SMILES: CCS(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C8H11BO3S/c1-2-13(12)8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
• InChIKey: DHBFKULBTXMUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethanesulfinyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(ethanesulfinyl)phenylboronic acid
• Synonyms: (3-(Ethylsulfinyl)phenyl)boronic acid; 3-ETHYLSULFINYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-07-8
• MDL Number: MFCD03092933
• PubChem SID: 180676700
• PubChem CID: 44754746

CALCULATED PROPERTIES

• Acid pKa: 8.644513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68709046
• LogD (pH = 7.4): 0.6634735
• Log P: 0.6874
• Molar Refractivity: 49.6859 cm^3
• Polarizability: 20.815111 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%