Molecule

ID:97074

General Information
Structure
Molecular Formula
C₂₆H₂₃F₉O₃S₂
Molecular Mass
618.5746488
Exact Mass
618.09449058
Charge
0
InChI
InChI=1S/C26H23F9O3S2/c1-22(2,3)18-14-16-21(17-15-18)39(19-10-6-4-7-11-19,20-12-8-5-9-13-20)38-40(36,37)26(34,35)24(29,30)23(27,28)25(31,32)33/h4-17H,1-3H3
InChIKey
CQMMBAKEVHCOQZ-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C)C
Isomeric Smiles
S(c1ccccc1)(c1ccc(cc1)C(C)(C)C)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
10.4945
LogD (pH = 7.4)
10.4945
Log P
10.4945
Molar Refractivity
131.9371
Polarizability
50.84356
Polar Surface Area
43.37
Rotatable Bonds
10
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