nonafluorobutanesulfonyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

• ChemBase ID: 151982
• Molecular Formular: C8F18O5S2
• Molecular Mass: 582.1838576
• Monoisotopic Mass: 581.88997306
• SMILES: C(C(C(F)(F)S(=O)(=O)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8F18O5S2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(27,28)31-33(29,30)8(25,26)4(15,16)2(11,12)6(20,21)22
• InChIKey: QKIHLPFZYGFMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonafluorobutanesulfonyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• IUPAC Traditional name: nonafluorobutanesulfonyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• Synonyms: Nonafluorobutanesulfonic anhydride; 九氟丁基磺酸酐

Database IDs

• CAS Number: 36913-91-4
• EC Number: 253-270-9
• MDL Number: MFCD03427256
• PubChem SID: 162246128; 24880049
• PubChem CID: 4281883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.8528194
• LogD (pH = 7.4): 5.8528194
• Log P: 5.8528194
• Molar Refractivity: 60.8348 cm^3
• Polarizability: 25.50712 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 84 °C(lit.)
• Density: 1.898 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3210(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3264
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3264 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (CF3(CF2)3SO2)2O

DETAILS

Sigma Aldrich - 562610

Packaging
1, 5 g in glass bottle