1-methyl-4-[({2,2,3,3,4,4,5,5-octafluoro-6-[(4-methylbenzenesulfonyl)oxy]hexyl}oxy)sulfonyl]benzene

• ChemBase ID: 97101
• Molecular Formular: C20H18F8O6S2
• Molecular Mass: 570.4705456
• Monoisotopic Mass: 570.04170606
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCC(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)F
• InChI: InChI=1S/C20H18F8O6S2/c1-13-3-7-15(8-4-13)35(29,30)33-11-17(21,22)19(25,26)20(27,28)18(23,24)12-34-36(31,32)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
• InChIKey: AUPIAASLCWDXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[({2,2,3,3,4,4,5,5-octafluoro-6-[(4-methylbenzenesulfonyl)oxy]hexyl}oxy)sulfonyl]benzene
• IUPAC Traditional name: 1-methyl-4-({2,2,3,3,4,4,5,5-octafluoro-6-[(4-methylbenzenesulfonyl)oxy]hexyl}oxysulfonyl)benzene
• Synonyms: 2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diylbis-4-toluenesulphonate; 1,6-Bis(4-tosyloxy)-1H,1H,6H,6H-perfluorohexane

Database IDs

• CAS Number: 58191-47-2
• MDL Number: MFCD04039251
• PubChem SID: 162083723
• PubChem CID: 2782462

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.722115
• LogD (pH = 7.4): 6.722115
• Log P: 6.722115
• Molar Refractivity: 109.111 cm^3
• Polarizability: 43.01105 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 134-136°C

Safety Information

• Storage Warning: Irritant