Molecule

ID:93245

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈F₆O₃S₂
Molecular Mass
402.3319392
Exact Mass
401.98190544
Charge
0
InChI
InChI=1S/C13H8F3S.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKey
QXXHXTRTGZBOGD-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)C(F)(F)F.FC([S+]1c2ccccc2c2c1cccc2)(F)F
Isomeric Smiles
S(=O)(=O)(C(F)(F)F)[O-].[S+]1(c2c(cccc2)c2c1cccc2)C(F)(F)F
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.630507
LogD (pH = 7.4)
3.630507
Log P
3.630507
Molar Refractivity
61.5583
Polarizability
24.794085
Polar Surface Area
0.0
Rotatable Bonds
2
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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