2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 7723
• Molecular Formular: C16H10F16O3S
• Molecular Mass: 586.2882512
• Monoisotopic Mass: 586.0095167
• SMILES: C(C(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C16H10F16O3S/c1-7-2-4-8(5-3-7)36(33,34)35-6-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(17)18/h2-5,9H,6H2,1H3
• InChIKey: PMXVBJFBLLGPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-methylbenzenesulfonate
• Synonyms: 1H,1H,9H-Perfluorononyl (4-methylphenyl)sulphonate 95%; 1H,1H,9H-Perfluorononyl p-toluenesulfonate

Database IDs

• CAS Number: 864-23-3
• MDL Number: MFCD00085895
• PubChem SID: 160971030
• PubChem CID: 2776265

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.4163694
• LogD (pH = 7.4): 7.4163694
• Log P: 7.4163694
• Molar Refractivity: 83.4404 cm^3
• Polarizability: 32.563663 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46.5°C
• Boiling Point: 171.5°C/2.3mm
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%