2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 12088
• Molecular Formular: C13H9F11O3S
• Molecular Mass: 454.2561952
• Monoisotopic Mass: 454.00967557
• SMILES: C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C13H9F11O3S/c1-7-2-4-8(5-3-7)28(25,26)27-6-9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h2-5H,6H2,1H3
• InChIKey: HDIPCCMMPQAPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 4-methylbenzenesulfonate
• Synonyms: 1H,1H-Perfluorohexyl p-toluenesulfonate; 1H,1H-Perfluorohexyl tosylate; 1H,1H-Perfluorohexyl 4-toluenesulphonate 97%

Database IDs

• CAS Number: 355-77-1
• MDL Number: MFCD04038342
• PubChem SID: 160975395
• PubChem CID: 2782407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8032017
• LogD (pH = 7.4): 5.8032017
• Log P: 5.8032017
• Molar Refractivity: 70.3261 cm^3
• Polarizability: 27.131084 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%