Molecule

ID:52508

General Information
Structure
Molecular Formula
C₁₁H₁₂O₅S
Molecular Mass
256.27498
Exact Mass
256.04054448
Charge
0
InChI
InChI=1S/C11H12O5S/c1-17(15,16)9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
LOIRMIGGBFNYOZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
C(=O)(CCC(=O)c1ccc(cc1)S(=O)(=O)C)O
Calculated Properties
JChem
Acid pKa
3.0582302
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.21316
LogD (pH = 7.4)
-3.2711933
Log P
0.19606462
Molar Refractivity
61.3577
Polarizability
24.338764
Polar Surface Area
88.51
Rotatable Bonds
5
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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