Molecule

ID:31244

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₅S
Molecular Mass
258.29086
Exact Mass
258.05619455
Charge
0
InChI
InChI=1S/C11H14O5S/c1-2-16-9-3-5-10(6-4-9)17(14,15)8-7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
InChIKey
LLFSESGADXUJDO-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)S(=O)(=O)CCC(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)OCC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0588102
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5288141
LogD (pH = 7.4)
-2.587304
Log P
0.8798763
Molar Refractivity
61.9744
Polarizability
24.948393
Polar Surface Area
80.67
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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