Molecule

ID:117991

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClO₃S
Molecular Mass
220.67326
Exact Mass
219.99609283
Charge
0
InChI
InChI=1S/C8H9ClO3S/c1-2-12-7-5-3-4-6-8(7)13(9,10)11/h3-6H,2H2,1H3
InChIKey
RWURYJNJYODVAL-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1c(OCC)cccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1186855
LogD (pH = 7.4)
2.1186855
Log P
2.1186855
Molar Refractivity
51.464
Polarizability
20.784767
Polar Surface Area
43.37
Rotatable Bonds
3
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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