5-bromo-2-fluoro-3-methanesulfonylbenzoic acid

• ChemBase ID: 266602
• Molecular Formular: C8H6BrFO4S
• Molecular Mass: 297.0982432
• Monoisotopic Mass: 295.91541989
• SMILES: c1(S(=O)(=O)C)c(c(C(=O)O)cc(c1)Br)F
• Canonical SMILES: Brc1cc(C(=O)O)c(c(c1)S(=O)(=O)C)F
• InChI: InChI=1S/C8H6BrFO4S/c1-15(13,14)6-3-4(9)2-5(7(6)10)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: UBYCMRWQULJWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-3-methanesulfonylbenzoic acid
• IUPAC Traditional name: 5-bromo-2-fluoro-3-methanesulfonylbenzoic acid
• Synonyms: 5-bromo-2-fluoro-3-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD11179760
• PubChem SID: 164322512
• PubChem CID: 43140594

CALCULATED PROPERTIES

• Acid pKa: 2.8639288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2022418
• LogD (pH = 7.4): -2.106092
• Log P: 1.3825918
• Molar Refractivity: 55.157 cm^3
• Polarizability: 21.631447 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%