Molecule

ID:34235

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃S
Molecular Mass
198.2389
Exact Mass
198.03506518
Charge
0
InChI
InChI=1S/C9H10O3S/c1-13(11,12)7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
CAUSPZIZBLGLKW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CS(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(CC(=O)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
10.423403
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.3878131
LogD (pH = 7.4)
0.3874075
Log P
0.38781828
Molar Refractivity
50.1857
Polarizability
20.097265
Polar Surface Area
51.21
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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