2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 7693
• Molecular Formular: C14H10F12O3S
• Molecular Mass: 486.2732384
• Monoisotopic Mass: 486.01590382
• SMILES: c1c(ccc(c1)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: FC(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3
• InChIKey: OXJVZWUUXGCJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate
• Synonyms: 1H,1H,7H-Dodecafluoroheptyl p-toluenesulfonate; 1H,1H,7H-Perfluoroheptyl 4-toluenesulphonate 95%

Database IDs

• CAS Number: 424-16-8
• MDL Number: MFCD00490197
• PubChem SID: 160971000
• PubChem CID: 562853

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.015084
• LogD (pH = 7.4): 6.015084
• Log P: 6.015084
• Molar Refractivity: 74.1044 cm^3
• Polarizability: 28.88513 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 32°C
• Boiling Point: 126°C/0.5mm
• Flash Point: none°C
• Refractive Index: 1.4123

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%