Molecule

ID:39860

General Information
Structure
MolImage
Molecular Formula
C₁₂H₄F₆O₃S
Molecular Mass
342.2137792
Exact Mass
341.97853431
Charge
0
InChI
InChI=1S/C12H4F6O3S/c13-5-3-1-2-4-6(5)22(19,20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H
InChIKey
SRQCKDZJCUZYPX-UHFFFAOYSA-N
Canonic Smiles
Fc1c(F)c(OS(=O)(=O)c2ccccc2F)c(c(c1F)F)F
Isomeric Smiles
S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c(F)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0462832
LogD (pH = 7.4)
4.0462832
Log P
4.0462832
Molar Refractivity
62.2388
Polarizability
23.717928
Polar Surface Area
43.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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