pentafluorophenyl quinoline-4-sulfonate

• ChemBase ID: 278562
• Molecular Formular: C15H6F5NO3S
• Molecular Mass: 375.270056
• Monoisotopic Mass: 374.99885516
• SMILES: S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c2c(ncc1)cccc2
• Canonical SMILES: Fc1c(OS(=O)(=O)c2ccnc3c2cccc3)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H6F5NO3S/c16-10-11(17)13(19)15(14(20)12(10)18)24-25(22,23)9-5-6-21-8-4-2-1-3-7(8)9/h1-6H
• InChIKey: VOFGYECLOSCBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl quinoline-4-sulfonate
• IUPAC Traditional name: pentafluorophenyl quinoline-4-sulfonate
• Synonyms: 2,3,4,5,6-pentafluorophenyl quinoline-4-sulfonate

Database IDs

• MDL Number: MFCD19982598
• PubChem SID: 164334472
• PubChem CID: 54594923

CALCULATED PROPERTIES

• Log P: 4.061236
• Molar Refractivity: 75.9437 cm^3
• Polarizability: 30.130272 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.061201
• LogD (pH = 7.4): 4.0612354

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.631

Product Information

• Purity: 95%