sodium 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate

• ChemBase ID: 93553
• Molecular Formular: C4F9NaO4S
• Molecular Mass: 338.0807988
• Monoisotopic Mass: 337.92712774
• SMILES: O(C(F)(F)C(F)(F)F)C(F)(F)C(S(=O)(=O)O[Na])(F)F
• Canonical SMILES: [Na]OS(=O)(=O)C(C(OC(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4HF9O4S.Na/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16;/h(H,14,15,16);/q;+1/p-1
• InChIKey: GKXDAFLCVMFZNI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate
• IUPAC Traditional name: sodium 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethanesulfonate
• Synonyms: Sodium perfluoro(2-ethoxyethane)sulphonate

Database IDs

• CAS Number: 113507-87-2
• MDL Number: MFCD00155954
• PubChem SID: 162080238
• PubChem CID: 2782565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7186
• LogD (pH = 7.4): 3.7186
• Log P: 3.7186
• Molar Refractivity: 33.9302 cm^3
• Polarizability: 15.857964 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant