4,5-dinitro-9-oxo-9H-fluorene-2,7-disulfonyl dichloride

• ChemBase ID: 91918
• Molecular Formular: C13H4Cl2N2O9S2
• Molecular Mass: 467.21486
• Monoisotopic Mass: 465.87352708
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)Cl)C2=O)S(=O)(=O)Cl)[O-]
• Canonical SMILES: O=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])S(=O)(=O)Cl)[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C13H4Cl2N2O9S2/c14-27(23,24)5-1-7-11(9(3-5)16(19)20)12-8(13(7)18)2-6(28(15,25)26)4-10(12)17(21)22/h1-4H
• InChIKey: YZTSDYIBTIKQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dinitro-9-oxo-9H-fluorene-2,7-disulfonyl dichloride
• IUPAC Traditional name: 4,5-dinitro-9-oxofluorene-2,7-disulfonyl dichloride
• Synonyms: 4,5-Dinitrofluorenone-2,7-disulphonyl chloride

Database IDs

• MDL Number: MFCD00218372
• PubChem SID: 162078616
• PubChem CID: 2736318

CALCULATED PROPERTIES

• Acid pKa: 18.556139
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 2.8791528
• LogD (pH = 7.4): 2.8791528
• Log P: 2.8791528
• Molar Refractivity: 98.7495 cm^3
• Polarizability: 38.87923 Å^3
• Polar Surface Area: 176.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant