1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 127456
• Molecular Formular: C6H7FO7
• Molecular Mass: 210.1139832
• Monoisotopic Mass: 210.01758078
• SMILES: O=C(O)C(O)(CC(=O)O)C(F)C(=O)O
• Canonical SMILES: OC(=O)CC(C(C(=O)O)F)(C(=O)O)O
• InChI: InChI=1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: DGXLYHAWEBCTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: fluorocitric acid
• Synonyms: 2-Fluorocitric acid; 2-Fluorocitrate; 1-Fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid; Fluorocitric acid

Database IDs

• CAS Number: 357-89-1
• PubChem SID: 162221775
• PubChem CID: 107647
• Chemspider ID: 96829
• Wikipedia Title: Fluorocitric_acid

CALCULATED PROPERTIES

• Acid pKa: 2.9825506
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.081941
• LogD (pH = 7.4): -9.571689
• Log P: -1.1467541
• Molar Refractivity: 35.27 cm^3
• Polarizability: 14.4601755 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true