2-({[4-(difluoromethoxy)-3-methoxyphenyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 279707
• Molecular Formular: C11H12F2O4S
• Molecular Mass: 278.2723864
• Monoisotopic Mass: 278.0424363
• SMILES: c1(OC(F)F)c(cc(cc1)CSCC(=O)O)OC
• Canonical SMILES: COc1cc(CSCC(=O)O)ccc1OC(F)F
• InChI: InChI=1S/C11H12F2O4S/c1-16-9-4-7(5-18-6-10(14)15)2-3-8(9)17-11(12)13/h2-4,11H,5-6H2,1H3,(H,14,15)
• InChIKey: QUNYDUPGYKBXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(difluoromethoxy)-3-methoxyphenyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[4-(difluoromethoxy)-3-methoxyphenyl]methyl}sulfanyl)acetic acid
• Synonyms: {[4-(difluoromethoxy)-3-methoxybenzyl]thio}acetic acid

Database IDs

• MDL Number: MFCD08444799
• PubChem SID: 164335617
• PubChem CID: 16228236

CALCULATED PROPERTIES

• Acid pKa: 3.6004775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72744256
• LogD (pH = 7.4): -0.7205331
• Log P: 2.6223397
• Molar Refractivity: 62.721 cm^3
• Polarizability: 24.12267 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.177

Product Information

• Purity: 95%