2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

• ChemBase ID: 95457
• Molecular Formular: C19H6F9N3O9
• Molecular Mass: 591.2512688
• Monoisotopic Mass: 590.99603277
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[N+](=O)[O-])[O-]
• Canonical SMILES: O=C(c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C19H6F9N3O9/c20-16(21,17(22,23)18(24,25)19(26,27)28)5-40-15(33)10-3-6(29(34)35)1-8-12(10)13-9(14(8)32)2-7(30(36)37)4-11(13)31(38)39/h1-4H,5H2
• InChIKey: WWFIKWYKKMDAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,5,7-trinitro-9-oxofluorene-4-carboxylate
• Synonyms: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00218418
• PubChem SID: 162082106
• PubChem CID: 2779817

CALCULATED PROPERTIES

• Acid pKa: 18.442137
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.9870324
• LogD (pH = 7.4): 5.9870324
• Log P: 5.9870324
• Molar Refractivity: 109.1652 cm^3
• Polarizability: 39.434658 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false