2-bromo-4-fluoro-1-methanesulfonylbenzene

• ChemBase ID: 290546
• Molecular Formular: C7H6BrFO2S
• Molecular Mass: 253.0887432
• Monoisotopic Mass: 251.92559065
• SMILES: O=S(=O)(c1ccc(F)cc1Br)C
• Canonical SMILES: Fc1ccc(c(c1)Br)S(=O)(=O)C
• InChI: InChI=1S/C7H6BrFO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,1H3
• InChIKey: ZQSRQQAHADUCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-methanesulfonylbenzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-methanesulfonylbenzene
• Synonyms: 2-Bromo-4-fluoro-1-(methylsulfonyl)benzene

Database IDs

• CAS Number: 1039744-23-4
• PubChem SID: 180676077
• PubChem CID: 53216984

CALCULATED PROPERTIES

• Acid pKa: 19.641834
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.725009
• LogD (pH = 7.4): 1.725009
• Log P: 1.725009
• Molar Refractivity: 47.9008 cm^3
• Polarizability: 19.082548 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%