2,2,3,3,4,4,5,5-octafluoropentyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 7715
• Molecular Formular: C12H10F8O3S
• Molecular Mass: 386.2582256
• Monoisotopic Mass: 386.02229094
• SMILES: c1c(ccc(c1)S(=O)(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: FC(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12H10F8O3S/c1-7-2-4-8(5-3-7)24(21,22)23-6-10(15,16)12(19,20)11(17,18)9(13)14/h2-5,9H,6H2,1H3
• InChIKey: ACPMGBQCNGPAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoropentyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoropentyl 4-methylbenzenesulfonate
• Synonyms: 1H,1H,5H-Octafluoropentyl 4-toluenesulphonate 96%; 1H,1H,5H-Octafluoropentyl p-toluenesulfonate

Database IDs

• CAS Number: 2264-00-8
• MDL Number: MFCD00378586
• PubChem SID: 160971022
• PubChem CID: 2775888

CALCULATED PROPERTIES

• Acid pKa: 19.789526
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6137986
• LogD (pH = 7.4): 4.6137986
• Log P: 4.6137986
• Molar Refractivity: 64.7684 cm^3
• Polarizability: 25.284706 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 08-Dec°C; 8-12°C
• Boiling Point: 157°C/5mm
• Density: 1.5127
• Refractive Index: 1.4325

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 96%