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

• ChemBase ID: 95465
• Molecular Formular: C19H8F8N2O7
• Molecular Mass: 528.2632456
• Monoisotopic Mass: 528.02037637
• SMILES: [N+](=O)(c1cc2c(c(c1)C(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)c1ccc(cc1C2=O)[N+](=O)[O-])[O-]
• Canonical SMILES: FC(C(C(C(COC(=O)c1cc(cc2c1c1ccc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C19H8F8N2O7/c20-16(21)18(24,25)19(26,27)17(22,23)6-36-15(31)12-5-8(29(34)35)4-11-13(12)9-2-1-7(28(32)33)3-10(9)14(11)30/h1-5,16H,6H2
• InChIKey: REGMDDKYONMUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275853
• PubChem SID: 162082114
• PubChem CID: 2779834

CALCULATED PROPERTIES

• Acid pKa: 19.789541
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.5582876
• LogD (pH = 7.4): 5.5582876
• Log P: 5.5582876
• Molar Refractivity: 100.9508 cm^3
• Polarizability: 37.22839 Å^3
• Polar Surface Area: 135.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false