Molecule

ID:77883

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃S
Molecular Mass
158.17504
Exact Mass
158.00376505
Charge
0
InChI
InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChIKey
SRSXLGNVWSONIS-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.22
LogD (pH = 5.5)
-1.22
Log P
1.15
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-2.36
Polar Surface Area
54.37
Polarizability
14.20
Molar Refractivity
36.68
LOG S
-1.10
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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