2-fluoro-5-methanesulfonylbenzoic acid

• ChemBase ID: 261835
• Molecular Formular: C8H7FO4S
• Molecular Mass: 218.2021832
• Monoisotopic Mass: 218.00490792
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)F)C
• Canonical SMILES: OC(=O)c1cc(ccc1F)S(=O)(=O)C
• InChI: InChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: ACBAHAXPEQHVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11179900
• PubChem SID: 164317745
• PubChem CID: 22467566

CALCULATED PROPERTIES

• Acid pKa: 2.9894135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8583758
• LogD (pH = 7.4): -2.861996
• Log P: 0.6138392
• Molar Refractivity: 47.5342 cm^3
• Polarizability: 18.531149 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.47

Product Information

• Purity: 95%