Molecule

ID:61900

General Information
Structure
Molecular Formula
C₈H₈O₃S
Molecular Mass
184.21232
Exact Mass
184.01941512
Charge
0
InChI
InChI=1S/C8H8O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-4,7,9H,5H2
InChIKey
RVSZMOUZQCRNKH-UHFFFAOYSA-N
Canonic Smiles
OC1CS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)CC(c2c1cccc2)O
Calculated Properties
JChem
Acid pKa
13.223068
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.086635925
LogD (pH = 7.4)
0.086635284
Log P
0.08663593
Molar Refractivity
44.0821
Polarizability
18.068865
Polar Surface Area
54.37
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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