2,2,3,3,4,4,5,5-octafluoro-5-(1,1,2,2-tetrafluoro-2-iodoethoxy)pentanoic acid hydrate

• ChemBase ID: 98982
• Molecular Formular: C7H3F12IO4
• Molecular Mass: 505.9816284
• Monoisotopic Mass: 505.88844522
• SMILES: IC(C(OC(C(C(C(F)(F)C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F.O
• Canonical SMILES: OC(=O)C(C(C(C(OC(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.O
• InChI: InChI=1S/C7HF12IO3.H2O/c8-2(9,1(21)22)3(10,11)4(12,13)6(16,17)23-7(18,19)5(14,15)20;/h(H,21,22);1H2
• InChIKey: WNCMJYWTHVFQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoro-5-(1,1,2,2-tetrafluoro-2-iodoethoxy)pentanoic acid hydrate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoro-5-(1,1,2,2-tetrafluoro-2-iodoethoxy)pentanoic acid hydrate
• Synonyms: 5-(2-Iodo-1,1,2,2-tetrafluoroethoxy)-2,2,3,3,4,4,5,5-octafluoropentanoic acid hydrate; 8-Iodoperfluoro-6-oxaoctanoic acid hydrate

Database IDs

• PubChem SID: 162105247
• PubChem CID: 45933742

CALCULATED PROPERTIES

• Acid pKa: -1.5923162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6132661
• LogD (pH = 7.4): 1.6130999
• Log P: 5.2941
• Molar Refractivity: 52.8063 cm^3
• Polarizability: 21.031229 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive