2-[(2,5-difluorophenyl)sulfanyl]acetic acid

• ChemBase ID: 249836
• Molecular Formular: C8H6F2O2S
• Molecular Mass: 204.1938464
• Monoisotopic Mass: 204.00565687
• SMILES: c1(SCC(=O)O)cc(ccc1F)F
• Canonical SMILES: OC(=O)CSc1cc(F)ccc1F
• InChI: InChI=1S/C8H6F2O2S/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: RRXDCAAAPFQWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07324752
• PubChem SID: 164305746
• PubChem CID: 4962725

CALCULATED PROPERTIES

• Acid pKa: 3.143678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2765002
• LogD (pH = 7.4): -1.401319
• Log P: 2.0535161
• Molar Refractivity: 45.4819 cm^3
• Polarizability: 17.119532 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130°C
• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%