Molecule

ID:97079

General Information
Structure
Molecular Formula
C₂₃H₁₇F₉O₄S₂
Molecular Mass
592.4943088
Exact Mass
592.042455
Charge
0
InChI
InChI=1S/C23H17F9O4S2/c1-35-16-12-14-19(15-13-16)37(17-8-4-2-5-9-17,18-10-6-3-7-11-18)36-38(33,34)23(31,32)21(26,27)20(24,25)22(28,29)30/h2-15H,1H3
InChIKey
OPSZACNLRHZKST-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
S(c1ccc(cc1)OC)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
8.6146
LogD (pH = 7.4)
8.6146
Log P
8.6146
Molar Refractivity
119.7344
Polarizability
46.31185
Polar Surface Area
52.6
Rotatable Bonds
10
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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