Molecule

ID:97407

General Information
Structure
Molecular Formula
C₁₉H₁₅F₃O₃S₂
Molecular Mass
412.4458096
Exact Mass
412.041471
Charge
0
InChI
InChI=1S/C18H15S.CHF3O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)/q+1;/p-1
InChIKey
FAYMLNNRGCYLSR-UHFFFAOYSA-M
Canonic Smiles
c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.FC(S(=O)(=O)[O-])(F)F
Isomeric Smiles
[S+](c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-]
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.962643
LogD (pH = 7.4)
3.962643
Log P
3.962643
Molar Refractivity
82.1787
Polarizability
32.92
Polar Surface Area
0.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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