Molecule

ID:51372

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃S₂
Molecular Mass
190.24004
Exact Mass
189.97583605
Charge
0
InChI
InChI=1S/C6H6O3S2/c1-11(8,9)6-3-2-5(4-7)10-6/h2-4H,1H3
InChIKey
HIQYRHNJVSDOTH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(s1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1sc(cc1)C=O)C
Calculated Properties
JChem
Acid pKa
19.440939
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.60493404
LogD (pH = 7.4)
0.60493404
Log P
0.60493404
Molar Refractivity
42.6954
Polarizability
17.033175
Polar Surface Area
51.21
Rotatable Bonds
2
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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