bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) sulfate

• ChemBase ID: 94097
• Molecular Formular: C18H6F32O4S
• Molecular Mass: 926.2517424
• Monoisotopic Mass: 925.94758271
• SMILES: FC(C(C(C(C(C(C(C(COS(=O)(=O)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(COS(=O)(=O)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C18H6F32O4S/c19-3(20)7(27,28)11(35,36)15(43,44)17(47,48)13(39,40)9(31,32)5(23,24)1-53-55(51,52)54-2-6(25,26)10(33,34)14(41,42)18(49,50)16(45,46)12(37,38)8(29,30)4(21)22/h3-4H,1-2H2
• InChIKey: CGZFWCQTHZFNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) sulfate
• IUPAC Traditional name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) sulfate
• Synonyms: Bis(1H,1H,9H-perfluorononyl) sulphate 97%

Database IDs

• MDL Number: MFCD00153663
• PubChem SID: 162080752
• PubChem CID: 2736038

CALCULATED PROPERTIES

• Acid pKa: 19.485748
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.656039
• LogD (pH = 7.4): 10.656039
• Log P: 10.656039
• Molar Refractivity: 97.2082 cm^3
• Polarizability: 40.21346 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant