Molecule

ID:97112

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₅F₃O₆S₂
Molecular Mass
542.5876096
Exact Mass
542.10446518
Charge
0
InChI
InChI=1S/C25H25F3O6S2/c1-24(2,3)33-23(29)18-32-19-14-16-22(17-15-19)35(20-10-6-4-7-11-20,21-12-8-5-9-13-21)34-36(30,31)25(26,27)28/h4-17H,18H2,1-3H3
InChIKey
VZJISFDHJOINFJ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)COc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(C(F)(F)F)OS(c1ccc(cc1)OCC(=O)OC(C)(C)C)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
7.2951
LogD (pH = 7.4)
7.2951
Log P
7.2951
Molar Refractivity
129.0687
Polarizability
51.711334
Polar Surface Area
78.9
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation