2,7-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl) 4,5-dinitro-9-oxo-9H-fluorene-2,7-disulfonate

• ChemBase ID: 95471
• Molecular Formular: C23H8F18N2O11S2
• Molecular Mass: 894.4176776
• Monoisotopic Mass: 893.92820905
• SMILES: S(=O)(=O)(c1cc(c2c(c1)C(=O)c1c2c(cc(c1)S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])[N+](=O)[O-])OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C23H8F18N2O11S2/c24-16(25,18(28,29)20(32,33)22(36,37)38)5-53-55(49,50)7-1-9-13(11(3-7)42(45)46)14-10(15(9)44)2-8(4-12(14)43(47)48)56(51,52)54-6-17(26,27)19(30,31)21(34,35)23(39,40)41/h1-4H,5-6H2
• InChIKey: FXZNXEUVBQFLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl) 4,5-dinitro-9-oxo-9H-fluorene-2,7-disulfonate
• IUPAC Traditional name: 2,7-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl) 4,5-dinitro-9-oxofluorene-2,7-disulfonate
• Synonyms: di(2,2,3,3,4,4,5,5,5-nonafluoropentyl) 4,5-dinitro-9-oxo-9H-2,7-fluorenedisulphonate

Database IDs

• MDL Number: MFCD00276505
• PubChem SID: 162082120
• PubChem CID: 2779842

CALCULATED PROPERTIES

• Acid pKa: 18.246159
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 8.21833
• LogD (pH = 7.4): 8.21833
• Log P: 8.21833
• Molar Refractivity: 139.4789 cm^3
• Polarizability: 53.694733 Å^3
• Polar Surface Area: 195.45 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false