2-[(2-fluorophenyl)sulfanyl]acetic acid

• ChemBase ID: 233108
• Molecular Formular: C8H7FO2S
• Molecular Mass: 186.2033832
• Monoisotopic Mass: 186.01507868
• SMILES: S(c1c(F)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CSc1ccccc1F
• InChI: InChI=1S/C8H7FO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: BSTQAHSCLFITHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2-fluorophenyl)sulfanyl]acetic acid
• Synonyms: [(2-fluorophenyl)thio]acetic acid

Database IDs

• CAS Number: 705-02-2
• MDL Number: MFCD00098428
• PubChem SID: 164289018
• PubChem CID: 2740386

CALCULATED PROPERTIES

• Acid pKa: 3.5568886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.026106084
• LogD (pH = 7.4): -1.4467883
• Log P: 1.9108143
• Molar Refractivity: 45.2655 cm^3
• Polarizability: 17.306925 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%