2,6-difluoro-3-methanesulfonylbenzoic acid

• ChemBase ID: 235149
• Molecular Formular: C8H6F2O4S
• Molecular Mass: 236.1926464
• Monoisotopic Mass: 235.99548611
• SMILES: c1(S(=O)(=O)C)c(c(C(=O)O)c(cc1)F)F
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)S(=O)(=O)C
• InChI: InChI=1S/C8H6F2O4S/c1-15(13,14)5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: IZGWQDLOGJHGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2,6-difluoro-3-methanesulfonylbenzoic acid
• Synonyms: 2,6-difluoro-3-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD11179943
• PubChem SID: 164291059
• PubChem CID: 43140935

CALCULATED PROPERTIES

• Acid pKa: 2.226909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.32529
• LogD (pH = 7.4): -2.7631733
• Log P: 0.75654113
• Molar Refractivity: 47.7506 cm^3
• Polarizability: 18.402977 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.272

Product Information

• Purity: 95%