2-{[bis(4-fluorophenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 234300
• Molecular Formular: C15H12F2O2S
• Molecular Mass: 294.3163864
• Monoisotopic Mass: 294.05260706
• SMILES: S(C(c1ccc(cc1)F)c1ccc(cc1)F)CC(=O)O
• Canonical SMILES: OC(=O)CSC(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C15H12F2O2S/c16-12-5-1-10(2-6-12)15(20-9-14(18)19)11-3-7-13(17)8-4-11/h1-8,15H,9H2,(H,18,19)
• InChIKey: AKBHXBCMSOZXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[bis(4-fluorophenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[bis(4-fluorophenyl)methyl]sulfanyl}acetic acid
• Synonyms: {[bis(4-fluorophenyl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD05270835
• PubChem SID: 164290210
• PubChem CID: 2103932

CALCULATED PROPERTIES

• Acid pKa: 3.90313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3741117
• LogD (pH = 7.4): 0.76481885
• Log P: 3.9767902
• Molar Refractivity: 74.5505 cm^3
• Polarizability: 28.392153 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.667

Product Information

• Purity: 95%