3-[(2,5-difluorophenyl)sulfanyl]propanoic acid

• ChemBase ID: 273186
• Molecular Formular: C9H8F2O2S
• Molecular Mass: 218.2204264
• Monoisotopic Mass: 218.02130694
• SMILES: c1(cc(ccc1F)F)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1cc(F)ccc1F
• InChI: InChI=1S/C9H8F2O2S/c10-6-1-2-7(11)8(5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: LOEOSBTWVGBVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,5-difluorophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(2,5-difluorophenyl)sulfanyl]propanoic acid
• Synonyms: 3-[(2,5-difluorophenyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09050963
• PubChem SID: 164329096
• PubChem CID: 16778471

CALCULATED PROPERTIES

• Acid pKa: 3.4910784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49783474
• LogD (pH = 7.4): -0.8799457
• Log P: 2.498085
• Molar Refractivity: 50.0829 cm^3
• Polarizability: 18.92376 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%