Molecule

ID:108256

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆O₁₀S₂
Molecular Mass
490.54444
Exact Mass
490.09673903
Charge
0
InChI
InChI=1S/C20H26O10S2/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKey
FOGYNLXERPKEGN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCCS(=O)(=O)O)ccc1OC(CS(=O)(=O)O)Cc1cccc(c1O)OC
Isomeric Smiles
COc1cccc(CC(CS(=O)(=O)O)Oc2c(OC)cc(CCCS(=O)(=O)O)cc2)c1O
Calculated Properties
JChem
Acid pKa
-1.4661345
H Acceptors
10
H Donor
3
LogD (pH = 5.5)
-2.7866428
LogD (pH = 7.4)
-2.7883794
Log P
1.9661316
Molar Refractivity
115.7185
Polarizability
46.72503
Polar Surface Area
156.66
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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