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

• ChemBase ID: 97783
• Molecular Formular: C14H8F6O8S3
• Molecular Mass: 514.3939392
• Monoisotopic Mass: 513.92854954
• SMILES: S(=O)(=O)(c1ccc(cc1)OS(=O)(=O)C(F)(F)F)c1ccc(cc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H8F6O8S3/c15-13(16,17)30(23,24)27-9-1-5-11(6-2-9)29(21,22)12-7-3-10(4-8-12)28-31(25,26)14(18,19)20/h1-8H
• InChIKey: DVNATAWRXVKURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethanesulfonyloxy)benzenesulfonyl]phenyl trifluoromethanesulfonate
• IUPAC Traditional name: 4-[4-(trifluoromethanesulfonyloxy)benzenesulfonyl]phenyl trifluoromethanesulfonate
• Synonyms: 1,1'-Sulphonylbis(4-{[(trifluoromethyl)sulphonyl]oxy}benzene); 4,4'-Bis-{[(trifluoromethyl)sulphonyl]oxy}diphenyl sulphone

Database IDs

• CAS Number: 17763-90-5
• PubChem SID: 162084334
• PubChem CID: 22336577

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.349501
• LogD (pH = 7.4): 5.349501
• Log P: 5.349501
• Molar Refractivity: 89.9578 cm^3
• Polarizability: 37.292522 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 108-115°C

Safety Information

• Storage Warning: Harmful/Irritant