potassium 2-(N-ethylheptadecafluorooctanesulfonamido)acetate

• ChemBase ID: 137133
• Molecular Formular: C12H7F17KNO4S
• Molecular Mass: 623.3244344
• Monoisotopic Mass: 622.94614013
• SMILES: CCN(CC(=O)[O-])S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[K+]
• Canonical SMILES: CCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-].[K+]
• InChI: InChI=1S/C12H8F17NO4S.K/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27;/h2-3H2,1H3,(H,31,32);/q;+1/p-1
• InChIKey: OSIVISXRDMXJQR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(N-ethylheptadecafluorooctanesulfonamido)acetate
• IUPAC Traditional name: potassium 2-(N-ethylheptadecafluorooctanesulfonamido)acetate
• Synonyms: N-Ethyl-N-[(heptadecafluorooctyl)sulfonyl]glycine potassium salt solution; N-乙基-N-[(十七烷氟辛基)磺酰基]甘氨酸 钾盐 溶液

Database IDs

• CAS Number: 2991-51-7
• MDL Number: MFCD01724714
• PubChem SID: 162231398
• PubChem CID: 23691014

CALCULATED PROPERTIES

• Acid pKa: 1.2053572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6764301
• LogD (pH = 7.4): 1.6085653
• Log P: 5.1370955
• Molar Refractivity: 83.978 cm^3
• Polarizability: 28.678722 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 100 °C
• Flash Point: 100 °F; 37 °C
• Density: 1.3 g/mL at 25 °C
• Refractive Index: n20/D 1.371
• Viscosity: 30 cP(25 °C)(lit.)
• pH: 8-11

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1992
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-36
• RID/ADR: UN 1992 3/PG 3

Product Information

• Concentration: 42 wt. % in water: 2-butoxyethanol
• Compostion: 2-butoxyethanol and C-4 to C-7 fluoroalkyl groups., 14%
• Contains: ~30% water
• Linear Formula: CF3(CF2)7SO2N(C2H5)CH2CO2K

DETAILS

Sigma Aldrich - 468169

Application
Anionic fluorosurfactant.Leveling and wetting agent where unusual chemical stability is required.