2-({2-[4-(difluoromethoxy)phenyl]-2-oxoethyl}sulfanyl)benzoic acid

• ChemBase ID: 230761
• Molecular Formular: C16H12F2O4S
• Molecular Mass: 338.3258864
• Monoisotopic Mass: 338.0424363
• SMILES: c1(C(=O)O)c(SCC(=O)c2ccc(OC(F)F)cc2)cccc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)CSc1ccccc1C(=O)O)F
• InChI: InChI=1S/C16H12F2O4S/c17-16(18)22-11-7-5-10(6-8-11)13(19)9-23-14-4-2-1-3-12(14)15(20)21/h1-8,16H,9H2,(H,20,21)
• InChIKey: JUFOBBFGDYGQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(difluoromethoxy)phenyl]-2-oxoethyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({2-[4-(difluoromethoxy)phenyl]-2-oxoethyl}sulfanyl)benzoic acid
• Synonyms: 2-[2-(4-Difluoromethoxy-phenyl)-2-oxo-ethylsulfanyl]-benzoic acid

Database IDs

• MDL Number: MFCD03949338
• PubChem SID: 164286671
• PubChem CID: 2341481

CALCULATED PROPERTIES

• Acid pKa: 3.396879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8584632
• LogD (pH = 7.4): 0.5453189
• Log P: 3.9490213
• Molar Refractivity: 82.5945 cm^3
• Polarizability: 31.089481 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.432

Product Information

• Purity: 95%