Molecule

ID:6850

General Information
Structure
Molecular Formula
C₂₁H₁₇F₃O₆S
Molecular Mass
454.4162896
Exact Mass
454.06979392
Charge
0
InChI
InChI=1S/C20H17O3.CHF3O3S/c1-2-22-20(21)19-14-17(15-9-5-3-6-10-15)13-18(23-19)16-11-7-4-8-12-16;2-1(3,4)8(5,6)7/h3-14H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKey
PPKMWORCAQVUCI-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)C(F)(F)F.CCOC(=O)c1cc(cc([o+]1)c1ccccc1)c1ccccc1
Isomeric Smiles
S(=O)(=O)(C(F)(F)F)[O-].[o+]1c(C(=O)OCC)cc(cc1c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
18.552805
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.5156
LogD (pH = 7.4)
5.5156
Log P
5.5156
Molar Refractivity
97.9622
Polarizability
37.128975
Polar Surface Area
39.44
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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