pentafluorophenyl phenylmethanesulfonate

• ChemBase ID: 39871
• Molecular Formular: C13H7F5O3S
• Molecular Mass: 338.249896
• Monoisotopic Mass: 338.00360618
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)Cc1ccccc1
• Canonical SMILES: Fc1c(OS(=O)(=O)Cc2ccccc2)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H7F5O3S/c14-8-9(15)11(17)13(12(18)10(8)16)21-22(19,20)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: CRXCGNNPJUBACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl phenylmethanesulfonate
• IUPAC Traditional name: pentafluorophenyl phenylmethanesulfonate
• Synonyms: 2,3,4,5,6-pentafluorophenyl phenylmethanesulphonate; 2,3,4,5,6-Pentafluorophenyl phenylmethanesulfonate

Database IDs

• MDL Number: MFCD05975135
• PubChem SID: 161003178
• PubChem CID: 2783111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6657176
• LogD (pH = 7.4): 3.6657176
• Log P: 3.6657176
• Molar Refractivity: 66.6098 cm^3
• Polarizability: 25.587576 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%