Molecule

ID:94095

General Information
Structure
MolImage
Molecular Formula
C₂₂H₆F₄₀O₄S
Molecular Mass
1126.281768
Exact Mass
1125.93480847
Charge
0
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
Canonic 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
Isomeric 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
Calculated Properties
JChem
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
Polarizability
47.86539
Polar Surface Area
52.6
Rotatable Bonds
24
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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