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

• ChemBase ID: 12102
• Molecular Formular: C15H9F15O3S
• Molecular Mass: 554.271208
• Monoisotopic Mass: 554.00328845
• SMILES: S(=O)(=O)(OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccc(cc1)C
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C15H9F15O3S/c1-7-2-4-8(5-3-7)34(31,32)33-6-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h2-5H,6H2,1H3
• InChIKey: OTZYGTLBGUNRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 4-methylbenzenesulfonate
• Synonyms: 1H,1H-Perfluorooctyl p-toluenesulfonate; 1H,1H-Pentadecafluorooctyl tosylate; 1H,1H-Perfluorooctyl 4-toluenesulphonate 97%

Database IDs

• CAS Number: 24962-65-0
• MDL Number: MFCD04038349
• PubChem SID: 160975409
• PubChem CID: 299932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.2044873
• LogD (pH = 7.4): 7.2044873
• Log P: 7.2044873
• Molar Refractivity: 79.6621 cm^3
• Polarizability: 30.806458 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%