2,2,3,3,3-pentafluoropropyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 9768
• Molecular Formular: C10H9F5O3S
• Molecular Mass: 304.233676
• Monoisotopic Mass: 304.01925625
• SMILES: C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C10H9F5O3S/c1-7-2-4-8(5-3-7)19(16,17)18-6-9(11,12)10(13,14)15/h2-5H,6H2,1H3
• InChIKey: JBHQQXONFHOEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,3-pentafluoropropyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate
• Synonyms: 1H,1H-Pentafluoropropyl p-toluenesulfonate; 2,2,3,3,3-Pentafluoropropyl tosylate; 1H,1H-Perfluoropropyl 4-toluenesulphonate 98%

Database IDs

• CAS Number: 565-42-4
• MDL Number: MFCD02093346
• PubChem SID: 160973075
• PubChem CID: 2776017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7012737
• LogD (pH = 7.4): 3.7012737
• Log P: 3.7012737
• Molar Refractivity: 56.3221 cm^3
• Polarizability: 21.806189 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%