lithium(1+) ion heptadecafluorooctane-1-sulfonate

• ChemBase ID: 139096
• Molecular Formular: C8F17LiO3S
• Molecular Mass: 506.0626544
• Monoisotopic Mass: 505.94567415
• SMILES: [Li+].C(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F.[Li+]
• InChI: InChI=1S/C8HF17O3S.Li/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;/h(H,26,27,28);/q;+1/p-1
• InChIKey: XVCUGNWRDDNCRD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion heptadecafluorooctane-1-sulfonate
• IUPAC Traditional name: lithium(1+) ion perfluorooctane sulfonate
• Synonyms: Lithium heptadecafluoro-1-octanesulfonate solution; Perfluorooctanesulfonic acid lithium salt; Heptadecafluorooctanesulfonic acid lithium salt solution; 全氟正辛基磺酸 锂盐; 十七氟-1-辛磺酸锂 溶液; 十七氟-1-辛烷磺酸 锂盐 溶液

Database IDs

• CAS Number: 29457-72-5
• MDL Number: MFCD00467733
• Beilstein Number: 4346692
• PubChem SID: 162233346; 24887170
• PubChem CID: 23677927

CALCULATED PROPERTIES

• Acid pKa: -3.3242528
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0534294
• LogD (pH = 7.4): 3.0534291
• Log P: 5.4298277
• Molar Refractivity: 49.8572 cm^3
• Polarizability: 20.81871 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.334

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-20/22-40-48/25-51/53-64
• Safety Statements: 53-36/37-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H351-H360D-H362-H372-H411
• GHS Precautionary statements: P201-P263-P273-P281-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: ~25% in H2O (T)
• Grade: technical
• Description: anionic
• Linear Formula: CF3(CF2)7SO3Li

DETAILS

Sigma Aldrich - 77281

Other Notes
Anionic fluorocarbon surfactant1