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

• ChemBase ID: 8546
• Molecular Formular: C14H14F17NO4S
• Molecular Mass: 615.3031144
• Monoisotopic Mass: 615.03720867
• SMILES: C(C(C(C(C(C(C(C(S(=O)(=O)N(CCC)CC(CO)O)(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)CC(CO)O
• InChI: InChI=1S/C14H14F17NO4S/c1-2-3-32(4-6(34)5-33)37(35,36)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/h6,33-34H,2-5H2,1H3
• InChIKey: JBUOTOPAJZUSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2262-49-9
• MDL Number: MFCD00191485
• PubChem SID: 160971853
• PubChem CID: 3751205

CALCULATED PROPERTIES

• Acid pKa: 13.957426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8611975
• LogD (pH = 7.4): 4.8611975
• Log P: 4.8611975
• Molar Refractivity: 83.8351 cm^3
• Polarizability: 32.690014 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: false