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

• ChemBase ID: 96223
• Molecular Formular: C27H12F24O7S2
• Molecular Mass: 968.4716568
• Monoisotopic Mass: 967.964122
• SMILES: S(=O)(=O)(c1cc2c(cc1)c1ccc(cc1C2=O)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)C(=O)c1c2ccc(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/C27H12F24O7S2/c28-16(29)20(36,37)24(44,45)26(48,49)22(40,41)18(32,33)7-57-59(53,54)9-1-3-11-12-4-2-10(6-14(12)15(52)13(11)5-9)60(55,56)58-8-19(34,35)23(42,43)27(50,51)25(46,47)21(38,39)17(30)31/h1-6,16-17H,7-8H2
• InChIKey: LZLLLWPZFVAGOB-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) 9-oxo-9H-fluorene-2,7-disulfonate
• IUPAC Traditional name: 2,7-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 9-oxofluorene-2,7-disulfonate
• Synonyms: di(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) 9-oxo-9H-2,7-fluorenedisulphonate

Database IDs

• MDL Number: MFCD00276527
• PubChem SID: 162082872
• PubChem CID: 2781164

CALCULATED PROPERTIES

• Acid pKa: 19.485748
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 10.163412
• LogD (pH = 7.4): 10.163412
• Log P: 10.163412
• Molar Refractivity: 141.7221 cm^3
• Polarizability: 56.35181 Å^3
• Polar Surface Area: 103.81 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false