2,7-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 9H-fluorene-2,7-disulfonate

• ChemBase ID: 95467
• Molecular Formular: C27H14F24O6S2
• Molecular Mass: 954.4881368
• Monoisotopic Mass: 953.98485745
• SMILES: S(=O)(=O)(c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(COS(=O)(=O)c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(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
• InChI: InChI=1S/C27H14F24O6S2/c28-16(29)20(36,37)24(44,45)26(48,49)22(40,41)18(32,33)8-56-58(52,53)12-1-3-14-10(6-12)5-11-7-13(2-4-15(11)14)59(54,55)57-9-19(34,35)23(42,43)27(50,51)25(46,47)21(38,39)17(30)31/h1-4,6-7,16-17H,5,8-9H2
• InChIKey: UKZASYGGARTPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 9H-fluorene-2,7-disulfonate
• IUPAC Traditional name: 2,7-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 9H-fluorene-2,7-disulfonate
• Synonyms: di(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 9H-fluorene-2,7-disulphonate

Database IDs

• MDL Number: MFCD00275868
• PubChem SID: 162082116
• PubChem CID: 2779836

CALCULATED PROPERTIES

• Acid pKa: 14.151091
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.795853
• LogD (pH = 7.4): 10.795853
• Log P: 10.795853
• Molar Refractivity: 140.8838 cm^3
• Polarizability: 55.89548 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false