Molecule

ID:97113

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₇F₃O₆S₂
Molecular Mass
592.6462896
Exact Mass
592.12011524
Charge
0
InChI
InChI=1S/C29H27F3O6S2/c1-28(2,3)37-27(33)20-36-25-18-19-26(24-17-11-10-16-23(24)25)39(21-12-6-4-7-13-21,22-14-8-5-9-15-22)38-40(34,35)29(30,31)32/h4-19H,20H2,1-3H3
InChIKey
KIWHRASQBGLVNS-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)COc1ccc(c2c1cccc2)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(OS(c1c2c(c(cc1)OCC(=O)OC(C)(C)C)cccc2)(c1ccccc1)c1ccccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
8.2973
LogD (pH = 7.4)
8.2973
Log P
8.2973
Molar Refractivity
145.5189
Polarizability
59.105656
Polar Surface Area
78.9
Rotatable Bonds
11
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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