iron(3+) ion trioctadecanoate

• ChemBase ID: 109199
• Molecular Formular: C54H105FeO6
• Molecular Mass: 906.2529
• Monoisotopic Mass: 905.72605358
• SMILES: [Fe+3].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Fe+3]
• InChI: InChI=1S/3C18H36O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3
• InChIKey: XHQSLVIGPHXVAK-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion trioctadecanoate
• IUPAC Traditional name: ferric iron tris(formula 300)
• Synonyms: FERRIC STEARATE

Database IDs

• CAS Number: 555-36-2
• EC Number: 209-095-5
• PubChem SID: 162094988
• PubChem CID: 68388

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4899144
• LogD (pH = 7.4): 4.7307796
• Log P: 7.14572
• Molar Refractivity: 97.1227 cm^3
• Polarizability: 34.295197 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05210189

MP Biomedicals Rare Chemical collection