4-(benzenesulfonyl)-2,3,5,6-tetrafluoropyridine

• ChemBase ID: 100799
• Molecular Formular: C11H5F4NO2S
• Molecular Mass: 291.2215128
• Monoisotopic Mass: 290.99771229
• SMILES: n1c(c(c(c(c1F)F)S(=O)(=O)c1ccccc1)F)F
• Canonical SMILES: Fc1nc(F)c(c(c1F)S(=O)(=O)c1ccccc1)F
• InChI: InChI=1S/C11H5F4NO2S/c12-7-9(8(13)11(15)16-10(7)14)19(17,18)6-4-2-1-3-5-6/h1-5H
• InChIKey: HZNNNQUIKJUUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)-2,3,5,6-tetrafluoropyridine
• IUPAC Traditional name: 4-(benzenesulfonyl)-2,3,5,6-tetrafluoropyridine
• Synonyms: 2,3,5,6-Tetrafluoro-4-(phenylsulphonyl)pyridine

Database IDs

• CAS Number: 23449-67-4
• MDL Number: MFCD08053995
• PubChem SID: 162086649
• PubChem CID: 23234824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.069077
• LogD (pH = 7.4): 3.069077
• Log P: 3.069077
• Molar Refractivity: 60.3283 cm^3
• Polarizability: 22.625372 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-149°C

Safety Information

• Storage Warning: Irritant