3-(2-fluoro-4-methanesulfonylphenoxy)benzoic acid

• ChemBase ID: 22586
• Molecular Formular: C14H11FO5S
• Molecular Mass: 310.2975432
• Monoisotopic Mass: 310.03112267
• SMILES: C(=O)(c1cc(ccc1)Oc1c(cc(cc1)S(=O)(=O)C)F)O
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1ccc(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C14H11FO5S/c1-21(18,19)11-5-6-13(12(15)8-11)20-10-4-2-3-9(7-10)14(16)17/h2-8H,1H3,(H,16,17)
• InChIKey: XIWWPAYQKYCESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluoro-4-methanesulfonylphenoxy)benzoic acid
• IUPAC Traditional name: 3-(2-fluoro-4-methanesulfonylphenoxy)benzoic acid
• Synonyms: 3-[(2-Fluoro-4-methylsulfonyl)phenoxy]benzoic acid; 3-[2-Fluoro-4-(methylsulphonyl)phenoxy]benzoic acid

Database IDs

• MDL Number: MFCD09750919
• PubChem SID: 160985893
• PubChem CID: 26598086

CALCULATED PROPERTIES

• Acid pKa: 3.8226767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4338297
• LogD (pH = 7.4): -1.1376952
• Log P: 2.1141264
• Molar Refractivity: 73.775 cm^3
• Polarizability: 28.751518 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false