bis(2,2,3,3,4,4,5,5-octafluoropentyl) sulfate

• ChemBase ID: 94102
• Molecular Formular: C10H6F16O4S
• Molecular Mass: 526.1916912
• Monoisotopic Mass: 525.97313119
• SMILES: O(CC(C(C(C(F)F)(F)F)(F)F)(F)F)S(=O)(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(COS(=O)(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C10H6F16O4S/c11-3(12)7(19,20)9(23,24)5(15,16)1-29-31(27,28)30-2-6(17,18)10(25,26)8(21,22)4(13)14/h3-4H,1-2H2
• InChIKey: INHUGMSOQLWBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,3,3,4,4,5,5-octafluoropentyl) sulfate
• IUPAC Traditional name: bis(2,2,3,3,4,4,5,5-octafluoropentyl) sulfate
• Synonyms: Bis(1H,1H,5H-octafluoropentyl) sulphate 97%

Database IDs

• CAS Number: 755-37-3
• MDL Number: MFCD00153667
• PubChem SID: 162080757
• PubChem CID: 2736056

CALCULATED PROPERTIES

• Acid pKa: 19.488495
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.050897
• LogD (pH = 7.4): 5.050897
• Log P: 5.050897
• Molar Refractivity: 59.8642 cm^3
• Polarizability: 24.956108 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 105°C/2.1mm

Safety Information

• Storage Warning: Irritant