1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(oxiran-2-ylmethyl)-N-propyloctane-1-sulfonamide

• ChemBase ID: 8547
• Molecular Formular: C14H12F17NO3S
• Molecular Mass: 597.2878344
• Monoisotopic Mass: 597.02664399
• SMILES: S(=O)(=O)(N(CC1CO1)CCC)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
• Canonical SMILES: CCCN(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)CC1CO1
• InChI: InChI=1S/C14H12F17NO3S/c1-2-3-32(4-6-5-35-6)36(33,34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h6H,2-5H2,1H3
• InChIKey: HEAWIZXIWLKJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(oxiran-2-ylmethyl)-N-propyloctane-1-sulfonamide
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(oxiran-2-ylmethyl)-N-propyloctane-1-sulfonamide
• Synonyms: N-n-Propyl-N-(2,3-epoxypropyl)perfluorooctyl-sulfonamide

Database IDs

• CAS Number: 77620-64-5
• MDL Number: MFCD00191486
• PubChem SID: 160971854
• PubChem CID: 4712723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.022901
• LogD (pH = 7.4): 6.022901
• Log P: 6.022901
• Molar Refractivity: 80.325 cm^3
• Polarizability: 31.355883 Å^3
• Polar Surface Area: 49.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: false