bis(2-hydroxyethyl)azanium heptadecafluorooctane-1-sulfonate

• ChemBase ID: 11820
• Molecular Formular: C12H12F17NO5S
• Molecular Mass: 605.2652344
• Monoisotopic Mass: 605.01647323
• SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(S(=O)(=O)[O-])F.[NH2+](CCO)CCO
• 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.OCC[NH2+]CCO
• InChI: InChI=1S/C8HF17O3S.C4H11NO2/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;6-3-1-5-2-4-7/h(H,26,27,28);5-7H,1-4H2
• InChIKey: OHPZNXYJAZBDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxyethyl)azanium heptadecafluorooctane-1-sulfonate
• IUPAC Traditional name: bis(2-hydroxyethyl)azanium heptadecafluorooctane-1-sulfonate
• Synonyms: Bis(2-hydroxyethyl)ammonium perfluorooctanesulfonate; 2-Hydroxy-N-(2-hydroxyethyl)ethanaminium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulphonate; Bis(2-hydroxyethyl)ammonium perfluorooctanesulphonate

Database IDs

• CAS Number: 70225-14-8
• MDL Number: MFCD01940963
• PubChem SID: 160975127
• PubChem CID: 2778188

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: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%