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

• ChemBase ID: 79804
• Molecular Formular: C20H17N3O9
• Molecular Mass: 443.36368
• Monoisotopic Mass: 443.09647914
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)OCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C20H17N3O9/c1-2-3-4-5-6-32-20(25)15-9-11(21(26)27)7-13-17(15)18-14(19(13)24)8-12(22(28)29)10-16(18)23(30)31/h7-10H,2-6H2,1H3
• InChIKey: GPFNVXACSOQIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218312
• PubChem SID: 162044567
• PubChem CID: 2775480

CALCULATED PROPERTIES

• Acid pKa: 18.442272
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.1430445
• LogD (pH = 7.4): 5.1430445
• Log P: 5.1430445
• Molar Refractivity: 112.7867 cm^3
• Polarizability: 41.99166 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false