Molecule

ID:37617

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄S
Molecular Mass
200.21172
Exact Mass
200.01432974
Charge
0
InChI
InChI=1S/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey
YTEFAALYDTWTLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.9546516
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7556179
LogD (pH = 7.4)
-2.7316282
Log P
0.74810535
Molar Refractivity
45.8972
Polarizability
18.747372
Polar Surface Area
71.44
Rotatable Bonds
3
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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