3-[(3,4-difluorophenyl)sulfanyl]propanoic acid

• ChemBase ID: 250014
• Molecular Formular: C9H8F2O2S
• Molecular Mass: 218.2204264
• Monoisotopic Mass: 218.02130694
• SMILES: c1(cc(SCCC(=O)O)ccc1F)F
• Canonical SMILES: OC(=O)CCSc1ccc(c(c1)F)F
• InChI: InChI=1S/C9H8F2O2S/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: OVLZSACZPZEUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-difluorophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(3,4-difluorophenyl)sulfanyl]propanoic acid
• Synonyms: 3-[(3,4-difluorophenyl)thio]propanoic acid

Database IDs

• MDL Number: MFCD07339036
• PubChem SID: 164305924
• PubChem CID: 4962867

CALCULATED PROPERTIES

• Acid pKa: 3.4857543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4927187
• LogD (pH = 7.4): -0.88150615
• Log P: 2.498085
• Molar Refractivity: 50.0829 cm^3
• Polarizability: 18.913874 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 90°C
• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%