Molecule

ID:97078

General Information
Structure
Molecular Formula
C₁₉H₁₄F₃IO₃S₂
Molecular Mass
538.3423396
Exact Mass
537.93811897
Charge
0
InChI
InChI=1S/C19H14F3IO3S2/c20-19(21,22)28(24,25)26-27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18-13-11-15(23)12-14-18/h1-14H
InChIKey
SEAIRTCLAGUUHK-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
Isomeric Smiles
S(c1ccc(cc1)I)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
8.1311
LogD (pH = 7.4)
8.1311
Log P
8.1311
Molar Refractivity
111.3087
Polarizability
44.435104
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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