Molecule

ID:89045

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₃S
Molecular Mass
232.68396
Exact Mass
231.99609283
Charge
0
InChI
InChI=1S/C9H9ClO3S/c10-14(11,12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2
InChIKey
YWWYZRQBPOAOMS-UHFFFAOYSA-N
Canonic Smiles
ClS(=O)(=O)c1ccc2c(c1)CCCO2
Isomeric Smiles
S(=O)(=O)(c1ccc2c(c1)CCCO2)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2463348
LogD (pH = 7.4)
2.2463348
Log P
2.2463348
Molar Refractivity
54.626
Polarizability
21.824846
Polar Surface Area
43.37
Rotatable Bonds
1
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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