Molecule

ID:97111

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₅F₉O₆S₂
Molecular Mass
692.6101288
Exact Mass
692.0948845
Charge
0
InChI
InChI=1S/C24H25O3S.C4HF9O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-17H,18H2,1-3H3;(H,14,15,16)/q+1;/p-1
InChIKey
QGJXWNMBTQGAFT-UHFFFAOYSA-M
Canonic Smiles
FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F.O=C(OC(C)(C)C)COc1ccc(cc1)[S+](c1ccccc1)c1ccccc1
Isomeric Smiles
[S+](c1ccccc1)(c1ccccc1)c1ccc(cc1)OCC(=O)OC(C)(C)C.FC(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.4828086
LogD (pH = 7.4)
4.4828086
Log P
4.4828086
Molar Refractivity
113.3012
Polarizability
45.293373
Polar Surface Area
35.53
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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