1-[({2,2,3,3,4,4-hexafluoro-5-[(4-methylbenzenesulfonyl)oxy]pentyl}oxy)sulfonyl]-4-methylbenzene

• ChemBase ID: 11979
• Molecular Formular: C19H18F6O6S2
• Molecular Mass: 520.4630392
• Monoisotopic Mass: 520.04489962
• SMILES: C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)(F)F
• Canonical SMILES: FC(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)F
• InChI: InChI=1S/C19H18F6O6S2/c1-13-3-7-15(8-4-13)32(26,27)30-11-17(20,21)19(24,25)18(22,23)12-31-33(28,29)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
• InChIKey: LWISLGXGKZSROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[({2,2,3,3,4,4-hexafluoro-5-[(4-methylbenzenesulfonyl)oxy]pentyl}oxy)sulfonyl]-4-methylbenzene
• IUPAC Traditional name: 1-({2,2,3,3,4,4-hexafluoro-5-[(4-methylbenzenesulfonyl)oxy]pentyl}oxysulfonyl)-4-methylbenzene
• Synonyms: 2,2,3,3,4,4-Hexafluoropentane-1,5-diyl bis(4-methylbenzenesulfonate); 2,2,3,3,4,4-Hexafluoropentane-1,5-diyl bis(4-toluenesulphonate)

Database IDs

• CAS Number: 632-01-9
• MDL Number: MFCD00054677
• PubChem SID: 160975286
• PubChem CID: 307862

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.0214725
• LogD (pH = 7.4): 6.0214725
• Log P: 6.0214725
• Molar Refractivity: 104.443 cm^3
• Polarizability: 41.367256 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%