2-({2-[5-(2,4-difluorophenyl)furan-2-yl]-2-oxoethyl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase ID: 95673
• Molecular Formular: C17H11F2NO3S
• Molecular Mass: 347.3359464
• Monoisotopic Mass: 347.04277066
• SMILES: [n+]1(ccccc1SCC(=O)c1ccc(o1)c1ccc(cc1F)F)[O-]
• Canonical SMILES: Fc1ccc(c(c1)F)c1ccc(o1)C(=O)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C17H11F2NO3S/c18-11-4-5-12(13(19)9-11)15-6-7-16(23-15)14(21)10-24-17-3-1-2-8-20(17)22/h1-9H,10H2
• InChIKey: UNPNWYIHEJIAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[5-(2,4-difluorophenyl)furan-2-yl]-2-oxoethyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-({2-[5-(2,4-difluorophenyl)furan-2-yl]-2-oxoethyl}sulfanyl)pyridin-1-ium-1-olate
• Synonyms: 2-({2-[5-(2,4-difluorophenyl)-2-furyl]-2-oxoethyl}thio)pyridinium-1-olate

Database IDs

• MDL Number: MFCD00099653
• PubChem SID: 162082322
• PubChem CID: 2780206

CALCULATED PROPERTIES

• Acid pKa: 12.989857
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5642762
• LogD (pH = 7.4): 2.564276
• Log P: 2.564277
• Molar Refractivity: 87.458 cm^3
• Polarizability: 33.489246 Å^3
• Polar Surface Area: 55.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true