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

• ChemBase ID: 12035
• Molecular Formular: C12H9F9O3S
• Molecular Mass: 404.2486888
• Monoisotopic Mass: 404.01286913
• SMILES: c1c(ccc(c1)C)S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C12H9F9O3S/c1-7-2-4-8(5-3-7)25(22,23)24-6-9(13,14)10(15,16)11(17,18)12(19,20)21/h2-5H,6H2,1H3
• InChIKey: JOEIRBYDVFVESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,5-nonafluoropentyl 4-methylbenzenesulfonate
• Synonyms: 1H,1H-Nonafluoropentyl p-toluenesulfonate; 1H,1H-Perfluoropentyltosylate; 1H,1H-Nonafluoropentyl 4-toluenesulphonate 97%

Database IDs

• CAS Number: 883499-79-4
• MDL Number: MFCD04038324
• PubChem SID: 160975342
• PubChem CID: 2782396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.102559
• LogD (pH = 7.4): 5.102559
• Log P: 5.102559
• Molar Refractivity: 65.6581 cm^3
• Polarizability: 25.322092 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

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

Product Information

• Purity: 97%