pentafluorophenyl pyridine-2-sulfonate

• ChemBase ID: 238695
• Molecular Formular: C11H4F5NO3S
• Molecular Mass: 325.211376
• Monoisotopic Mass: 324.98320509
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ncccc1
• Canonical SMILES: Fc1c(OS(=O)(=O)c2ccccn2)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H4F5NO3S/c12-6-7(13)9(15)11(10(16)8(6)14)20-21(18,19)5-3-1-2-4-17-5/h1-4H
• InChIKey: HUNMTSONVAJCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391988
• PubChem SID: 164294605
• PubChem CID: 71756217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2803664
• LogD (pH = 7.4): 3.2803664
• Log P: 3.2803664
• Molar Refractivity: 60.179 cm^3
• Polarizability: 23.036856 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.347

Product Information

• Purity: 95%