4-fluoro-3-methanesulfonyl-5-methylbenzoic acid

• ChemBase ID: 245280
• Molecular Formular: C9H9FO4S
• Molecular Mass: 232.2287632
• Monoisotopic Mass: 232.02055799
• SMILES: c1(S(=O)(=O)C)c(c(cc(c1)C(=O)O)C)F
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)S(=O)(=O)C)F
• InChI: InChI=1S/C9H9FO4S/c1-5-3-6(9(11)12)4-7(8(5)10)15(2,13)14/h3-4H,1-2H3,(H,11,12)
• InChIKey: XCTVXPJHINBLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methanesulfonyl-5-methylbenzoic acid
• IUPAC Traditional name: 4-fluoro-3-methanesulfonyl-5-methylbenzoic acid
• Synonyms: 4-fluoro-3-methanesulfonyl-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD22741319
• PubChem SID: 164301190
• PubChem CID: 71757679

CALCULATED PROPERTIES

• Acid pKa: 3.9473782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43280354
• LogD (pH = 7.4): -2.06121
• Log P: 1.1272606
• Molar Refractivity: 52.5754 cm^3
• Polarizability: 20.269377 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%