bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl) sulfate

• ChemBase ID: 94095
• Molecular Formular: C22H6F40O4S
• Molecular Mass: 1126.281768
• Monoisotopic Mass: 1125.93480847
• SMILES: FC(C(C(C(C(C(C(C(C(C(COS(=O)(=O)OCC(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(C(COS(=O)(=O)OCC(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C22H6F40O4S/c23-3(24)7(31,32)11(39,40)15(47,48)19(55,56)21(59,60)17(51,52)13(43,44)9(35,36)5(27,28)1-65-67(63,64)66-2-6(29,30)10(37,38)14(45,46)18(53,54)22(61,62)20(57,58)16(49,50)12(41,42)8(33,34)4(25)26/h3-4H,1-2H2
• InChIKey: LPSCZEZGYNWAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl) sulfate
• IUPAC Traditional name: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl) sulfate
• Synonyms: Bis(1H,1H,11H-perfluoroundecyl) sulphate 97%

Database IDs

• MDL Number: MFCD00153661
• PubChem SID: 162080750
• PubChem CID: 2736024

CALCULATED PROPERTIES

• Acid pKa: 19.485748
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.45861
• LogD (pH = 7.4): 13.45861
• Log P: 13.45861
• Molar Refractivity: 115.8802 cm^3
• Polarizability: 47.86539 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant