3-[(4-fluorophenyl)sulfanyl]butanoic acid

• ChemBase ID: 94683
• Molecular Formular: C10H11FO2S
• Molecular Mass: 214.2565432
• Monoisotopic Mass: 214.04637881
• SMILES: O=C(CC(C)Sc1ccc(cc1)F)O
• Canonical SMILES: CC(Sc1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C10H11FO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: QLYYIOYEODVXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)sulfanyl]butanoic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)sulfanyl]butanoic acid
• Synonyms: 3-(4-Fluorophenylthio)butyric acid

Database IDs

• MDL Number: MFCD00816765
• PubChem SID: 162081337
• PubChem CID: 43420671

CALCULATED PROPERTIES

• Acid pKa: 4.008315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1666799
• LogD (pH = 7.4): -0.48610112
• Log P: 2.66818
• Molar Refractivity: 54.3345 cm^3
• Polarizability: 20.949339 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive