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

• ChemBase ID: 97033
• Molecular Formular: C5H3F9O3S
• Molecular Mass: 314.1261488
• Monoisotopic Mass: 313.96591894
• SMILES: S(=O)(=O)(OC)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F
• Canonical SMILES: COS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F9O3S/c1-17-18(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
• InChIKey: DJQMSULGPPSGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• IUPAC Traditional name: methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• Synonyms: Methyl nonafluorobutanesulphonate; Methyl nonaflate

Database IDs

• CAS Number: 6401-03-2
• MDL Number: MFCD00210080
• PubChem SID: 162083660
• PubChem CID: 2782761

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0052178
• LogD (pH = 7.4): 3.0052178
• Log P: 3.0052178
• Molar Refractivity: 36.7892 cm^3
• Polarizability: 15.06582 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-156°C/760mm
• Flash Point: 50°C

Safety Information

• Storage Warning: Toxic