1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonic acid

• ChemBase ID: 98706
• Molecular Formular: C4HF9O4S
• Molecular Mass: 316.0989688
• Monoisotopic Mass: 315.94518349
• SMILES: O(C(F)(F)C(F)(F)F)C(C(S(=O)(=O)O)(F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(OC(C(S(=O)(=O)O)(F)F)(F)F)F
• InChI: InChI=1S/C4HF9O4S/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16/h(H,14,15,16)
• InChIKey: RJGUAQKOHAABLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonic acid
• IUPAC Traditional name: 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethanesulfonic acid
• Synonyms: 2-(Pentafluoroethoxy)tetrafluoroethanesulfonic acid; Perfluoro(2-ethoxyethane)sulfonic acid; Perfluoro(2-ethoxyethane)sulphonic acid 97%; 全氟(2-乙氧基乙烷)磺酸

Database IDs

• CAS Number: 113507-82-7
• MDL Number: MFCD00153237
• Beilstein Number: 3558435
• PubChem SID: 162085089
• PubChem CID: 2776108

CALCULATED PROPERTIES

• Acid pKa: -3.3220124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49887484
• LogD (pH = 7.4): 0.4988747
• Log P: 0.5441794
• Molar Refractivity: 35.1446 cm^3
• Polarizability: 14.1219425 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198°C; 198°C
• Flash Point: none°C
• Refractive Index: 1.3120

Safety Information

• Storage Warning: Corrosive; Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2586
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%