N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide

• ChemBase ID: 93220
• Molecular Formular: C12H10F17NO3S
• Molecular Mass: 571.2505544
• Monoisotopic Mass: 571.01099393
• SMILES: S(=O)(=O)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)F)F)F)F)N(CCO)CC
• Canonical SMILES: OCCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC
• InChI: InChI=1S/C12H10F17NO3S/c1-2-30(3-4-31)34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,2-4H2,1H3
• InChIKey: HUFHNYZNTFSKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
• IUPAC Traditional name: N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
• Synonyms: N-Ethyl-N-(2-hydroxyethyl)perfluorooctylsulphonamide; N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide

Database IDs

• CAS Number: 1691-99-2
• MDL Number: MFCD00972159
• PubChem SID: 162079905
• PubChem CID: 74322

CALCULATED PROPERTIES

• Acid pKa: 15.542736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.96901
• LogD (pH = 7.4): 4.96901
• Log P: 4.96901
• Molar Refractivity: 73.3486 cm^3
• Polarizability: 28.613543 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%