2-[(3,4-difluorophenyl)sulfanyl]acetic acid

• ChemBase ID: 250063
• Molecular Formular: C8H6F2O2S
• Molecular Mass: 204.1938464
• Monoisotopic Mass: 204.00565687
• SMILES: c1(cc(SCC(=O)O)ccc1F)F
• Canonical SMILES: OC(=O)CSc1ccc(c(c1)F)F
• InChI: InChI=1S/C8H6F2O2S/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: CCXYYCKQHVEJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-difluorophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3,4-difluorophenyl)sulfanyl]acetic acid
• Synonyms: [(3,4-difluorophenyl)thio]acetic acid

Database IDs

• MDL Number: MFCD07339314
• PubChem SID: 164305973
• PubChem CID: 7130595

CALCULATED PROPERTIES

• Acid pKa: 3.137978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2818145
• LogD (pH = 7.4): -1.402214
• Log P: 2.0535161
• Molar Refractivity: 45.4819 cm^3
• Polarizability: 17.109676 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.176

Product Information

• Purity: 95%