2-[(4-bromo-2-fluorophenyl)methanesulfonyl]acetic acid

• ChemBase ID: 266427
• Molecular Formular: C9H8BrFO4S
• Molecular Mass: 311.1248232
• Monoisotopic Mass: 309.93106996
• SMILES: S(=O)(=O)(CC(=O)O)Cc1c(cc(cc1)Br)F
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1ccc(cc1F)Br
• InChI: InChI=1S/C9H8BrFO4S/c10-7-2-1-6(8(11)3-7)4-16(14,15)5-9(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: SCJLCTMZALNGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromo-2-fluorophenyl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (4-bromo-2-fluorophenyl)methanesulfonylacetic acid
• Synonyms: 2-{[(4-bromo-2-fluorophenyl)methane]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD12170224
• PubChem SID: 164322337
• PubChem CID: 43438699

CALCULATED PROPERTIES

• Acid pKa: 2.6651747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3338584
• LogD (pH = 7.4): -2.0815232
• Log P: 1.4216961
• Molar Refractivity: 58.7374 cm^3
• Polarizability: 23.460806 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%