Molecule

ID:10150

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₃S
Molecular Mass
232.68396
Exact Mass
231.99609283
Charge
0
InChI
InChI=1S/C9H9ClO3S/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKey
LXWVEFAAYCFRPS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Cl)CS(=O)(=O)C
Isomeric Smiles
Clc1ccc(cc1)C(=O)CS(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.965927
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.53489584
LogD (pH = 7.4)
-1.7692642
Log P
0.99186295
Molar Refractivity
54.9905
Polarizability
22.02246
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
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Molecule Details
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References
Bioactivity
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