4-[4-(trifluoromethanesulfonyloxy)phenyl]phenyl trifluoromethanesulfonate

• ChemBase ID: 138862
• Molecular Formular: C14H8F6O6S2
• Molecular Mass: 450.3301392
• Monoisotopic Mass: 449.9666493
• SMILES: c1cc(ccc1c1ccc(cc1)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1ccc(cc1)c1ccc(cc1)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H8F6O6S2/c15-13(16,17)27(21,22)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-28(23,24)14(18,19)20/h1-8H
• InChIKey: QOGGVQWGZDAVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethanesulfonyloxy)phenyl]phenyl trifluoromethanesulfonate
• IUPAC Traditional name: 4-[4-(trifluoromethanesulfonyloxy)phenyl]phenyl trifluoromethanesulfonate
• Synonyms: 4,4′-Biphenol bis(trifluoromethanesulfonate); 4,4′-联苯酚双(三氟甲烷磺酸酯)

Database IDs

• CAS Number: 112752-02-0
• MDL Number: MFCD01863671
• PubChem SID: 162233113; 24873438
• PubChem CID: 4169192

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.041892
• LogD (pH = 7.4): 6.041892
• Log P: 6.041892
• Molar Refractivity: 81.5618 cm^3
• Polarizability: 33.791656 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CF3SO3C6H4-)2