3-[(4-fluorophenyl)sulfanyl]-2-methylpropanoic acid

• ChemBase ID: 237207
• Molecular Formular: C10H11FO2S
• Molecular Mass: 214.2565432
• Monoisotopic Mass: 214.04637881
• SMILES: C(=O)(C(CSc1ccc(F)cc1)C)O
• Canonical SMILES: CC(C(=O)O)CSc1ccc(cc1)F
• InChI: InChI=1S/C10H11FO2S/c1-7(10(12)13)6-14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: IVJVOKXHGHSVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)sulfanyl]-2-methylpropanoic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)sulfanyl]-2-methylpropanoic acid
• Synonyms: 3-[(4-fluorophenyl)sulfanyl]-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD12132671
• PubChem SID: 164293117
• PubChem CID: 43538143

CALCULATED PROPERTIES

• Acid pKa: 3.9710805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3611033
• LogD (pH = 7.4): -0.2770526
• Log P: 2.8983693
• Molar Refractivity: 54.441 cm^3
• Polarizability: 20.948988 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.721

Product Information

• Purity: 95%