Molecule

ID:98550

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇F₃O₃S₂
Molecular Mass
426.4723896
Exact Mass
426.05712106
Charge
0
InChI
InChI=1S/C20H17F3O3S2/c1-16-12-14-19(15-13-16)27(17-8-4-2-5-9-17,18-10-6-3-7-11-18)26-28(24,25)20(21,22)23/h2-15H,1H3
InChIKey
DKMYODGRKXERKJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
Isomeric Smiles
S(c1ccc(cc1)C)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.6077
LogD (pH = 7.4)
7.6077
Log P
7.6077
Molar Refractivity
102.9874
Polarizability
40.909554
Polar Surface Area
43.37
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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