Molecule

ID:94102

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₁₆O₄S
Molecular Mass
526.1916912
Exact Mass
525.97313119
Charge
0
InChI
InChI=1S/C10H6F16O4S/c11-3(12)7(19,20)9(23,24)5(15,16)1-29-31(27,28)30-2-6(17,18)10(25,26)8(21,22)4(13)14/h3-4H,1-2H2
InChIKey
INHUGMSOQLWBTP-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(COS(=O)(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
O(CC(C(C(C(F)F)(F)F)(F)F)(F)F)S(=O)(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
19.488495
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.050897
LogD (pH = 7.4)
5.050897
Log P
5.050897
Molar Refractivity
59.8642
Polarizability
24.956108
Polar Surface Area
52.6
Rotatable Bonds
12
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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