morpholin-4-ium nonafluorobutane-1-sulfonate

• ChemBase ID: 12026
• Molecular Formular: C8H10F9NO4S
• Molecular Mass: 387.2199288
• Monoisotopic Mass: 387.01868279
• SMILES: [O-]S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F.[NH2+]1CCOCC1
• Canonical SMILES: [NH2+]1CCOCC1.FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C4HF9O3S.C4H9NO/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-3-6-4-2-5-1/h(H,14,15,16);5H,1-4H2
• InChIKey: JEKZMCMBPAIVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: morpholin-4-ium nonafluorobutane-1-sulfonate
• IUPAC Traditional name: morpholin-4-ium nonafluorobutane-1-sulfonate
• Synonyms: N-Morpholinium nonafluorobutanesulfonate; Morpholinium nonafluorobutanesulphonate

Database IDs

• CAS Number: 503155-89-3
• MDL Number: MFCD03094228
• PubChem SID: 160975333
• PubChem CID: 2778292

CALCULATED PROPERTIES

• Acid pKa: -3.314291
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2508584
• LogD (pH = 7.4): 0.25085825
• Log P: 2.627257
• Molar Refractivity: 31.1852 cm^3
• Polarizability: 13.165969 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false