Molecule

ID:3489

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₂S
Molecular Mass
142.17564
Exact Mass
142.00885043
Charge
0
InChI
InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
InChIKey
JEHKKBHWRAXMCH-UHFFFAOYSA-N
Canonic Smiles
O[S@@](=O)c1ccccc1
Isomeric Smiles
O[S@@](=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
1.3594614
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.432648
LogD (pH = 7.4)
-1.4399347
Log P
0.9363703
Molar Refractivity
37.2041
Polarizability
14.365933
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.52
LOG S
-1.17
Solubility (Water)
9.55e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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