Molecule

ID:112052

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₄S
Molecular Mass
176.19032
Exact Mass
176.01432974
Charge
0
InChI
InChI=1S/C6H6O3S.H2O/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);1H2
InChIKey
MVIOINXPSFUJEN-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1ccccc1.O
Isomeric Smiles
O.OS(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
-2.3604202
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2222449
LogD (pH = 7.4)
-1.2222463
Log P
1.1541525
Molar Refractivity
36.6805
Polarizability
14.9541025
Polar Surface Area
54.37
Rotatable Bonds
1
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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