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

• ChemBase ID: 94088
• Molecular Formular: C22H4Cl2F40O4S
• Molecular Mass: 1195.171888
• Monoisotopic Mass: 1193.85686377
• 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)Cl)(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)Cl
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(=O)(=O)OCC(C(C(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C22H4Cl2F40O4S/c23-21(61,62)19(57,58)17(53,54)15(49,50)13(45,46)11(41,42)9(37,38)7(33,34)5(29,30)3(25,26)1-67-69(65,66)68-2-4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(59,60)22(24,63)64/h1-2H2
• InChIKey: NVUNFQIFSFYXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153655
• PubChem SID: 162080743
• PubChem CID: 2736010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.8495035
• LogD (pH = 7.4): 14.8495035
• Log P: 14.8495035
• Molar Refractivity: 127.3292 cm^3
• Polarizability: 51.77552 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant