bis(7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) sulfate

• ChemBase ID: 94087
• Molecular Formular: C14H4Cl2F24O4S
• Molecular Mass: 795.1118368
• Monoisotopic Mass: 793.88241225
• SMILES: S(=O)(=O)(OCC(C(C(C(F)(C(C(F)(Cl)F)(F)F)F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)C(F)(F)C(F)(F)C(Cl)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(=O)(=O)OCC(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C14H4Cl2F24O4S/c15-13(37,38)11(33,34)9(29,30)7(25,26)5(21,22)3(17,18)1-43-45(41,42)44-2-4(19,20)6(23,24)8(27,28)10(31,32)12(35,36)14(16,39)40/h1-2H2
• InChIKey: SJJVEEVPDRYZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) sulfate
• IUPAC Traditional name: bis(7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) sulfate
• Synonyms: Bis(7-chloro-1H,1H-perfluoroheptyl) sulphate 97%

Database IDs

• MDL Number: MFCD00153654
• PubChem SID: 162080742
• PubChem CID: 2736009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.244362
• LogD (pH = 7.4): 9.244362
• Log P: 9.244362
• Molar Refractivity: 89.9852 cm^3
• Polarizability: 36.509064 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant