Molecule

ID:42052

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄S
Molecular Mass
228.26488
Exact Mass
228.04562986
Charge
0
InChI
InChI=1S/C10H12O4S/c1-14-9-5-3-8(4-6-9)10(11)7-15(2,12)13/h3-6H,7H2,1-2H3
InChIKey
HEFOQUIGHAKWJS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CS(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(CC(=O)c1ccc(cc1)OC)C
Calculated Properties
JChem
Acid pKa
10.286407
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.23013991
LogD (pH = 7.4)
0.22958401
Log P
0.230147
Molar Refractivity
56.6489
Polarizability
22.639984
Polar Surface Area
60.44
Rotatable Bonds
4
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
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References
Bioactivity
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