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

• ChemBase ID: 100959
• Molecular Formular: C9H9FO2S
• Molecular Mass: 200.2299632
• Monoisotopic Mass: 200.03072875
• SMILES: S(c1ccc(cc1)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCSc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: FDINPNNZXJHPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)sulfanyl]propanoic acid
• Synonyms: 3-(4-Fluorophenylthio)propanoic acid, tech; 3-[(4-fluorophenyl)sulfanyl]propanoic acid

Database IDs

• CAS Number: 19543-85-2
• MDL Number: MFCD00236613
• PubChem SID: 162087547
• PubChem CID: 2778889

CALCULATED PROPERTIES

• Acid pKa: 3.8733332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7239747
• LogD (pH = 7.4): -0.8717812
• Log P: 2.355383
• Molar Refractivity: 49.8665 cm^3
• Polarizability: 19.121773 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C
• Hydrophobicity(logP): 2.412

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%