2-(N-ethylheptadecafluorooctanesulfonamido)ethyl prop-2-enoate

• ChemBase ID: 93036
• Molecular Formular: C15H12F17NO4S
• Molecular Mass: 625.2979344
• Monoisotopic Mass: 625.02155861
• SMILES: S(=O)(=O)(C(C(C(F)(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)F)(F)F)(F)F)N(CCOC(=O)C=C)CC
• Canonical SMILES: CCN(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)CCOC(=O)C=C
• InChI: InChI=1S/C15H12F17NO4S/c1-3-7(34)37-6-5-33(4-2)38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h3H,1,4-6H2,2H3
• InChIKey: ZAZJGBCGMUKZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-ethylheptadecafluorooctanesulfonamido)ethyl prop-2-enoate
• IUPAC Traditional name: 2-(N-ethylheptadecafluorooctanesulfonamido)ethyl prop-2-enoate
• Synonyms: 2-{Ethyl[(heptadecafluorooctyl)sulphonyl]amino}ethyl prop-2-enoate; 2-(N-Ethylperfluorooctanesulphamido)ethyl acrylate

Database IDs

• CAS Number: 423-82-5
• MDL Number: MFCD00080737
• PubChem SID: 162079734
• PubChem CID: 67921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3997617
• LogD (pH = 7.4): 6.3997617
• Log P: 6.3997617
• Molar Refractivity: 87.1478 cm^3
• Polarizability: 33.669113 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant