4-fluoro-3-methanesulfonylbenzoic acid

• ChemBase ID: 94952
• Molecular Formular: C8H7FO4S
• Molecular Mass: 218.2021832
• Monoisotopic Mass: 218.00490792
• SMILES: S(=O)(=O)(c1c(ccc(c1)C(=O)O)F)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)C)F
• InChI: InChI=1S/C8H7FO4S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: ACHDHOLFQUPCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methanesulfonylbenzoic acid
• IUPAC Traditional name: 4-fluoro-3-methanesulfonylbenzoic acid
• Synonyms: 5-Carboxy-2-fluorophenyl methyl sulphone; 4-Fluoro-3-(methylsulphonyl)benzoic acid 99%

Database IDs

• CAS Number: 158608-00-5
• MDL Number: MFCD08458082
• PubChem SID: 162081604
• PubChem CID: 10680315

CALCULATED PROPERTIES

• Acid pKa: 3.941568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.951817
• LogD (pH = 7.4): -2.577781
• Log P: 0.6138392
• Molar Refractivity: 47.5342 cm^3
• Polarizability: 18.530973 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-216°C

Safety Information

• Storage Warning: Irritant/Air Sensitive