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

• ChemBase ID: 95456
• Molecular Formular: C19H7F8N3O9
• Molecular Mass: 573.2608056
• Monoisotopic Mass: 573.00545458
• 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)[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
• InChI: InChI=1S/C19H7F8N3O9/c20-16(21)18(24,25)19(26,27)17(22,23)5-39-15(32)10-3-6(28(33)34)1-8-12(10)13-9(14(8)31)2-7(29(35)36)4-11(13)30(37)38/h1-4,16H,5H2
• InChIKey: GYLLYBQBCXMWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218417
• PubChem SID: 162082105
• PubChem CID: 2779816

CALCULATED PROPERTIES

• Acid pKa: 18.423046
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.498272
• LogD (pH = 7.4): 5.498272
• Log P: 5.498272
• Molar Refractivity: 108.2755 cm^3
• Polarizability: 39.429287 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false