Molecule

ID:101542

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)8-5-1-3-7-4-2-6-13-9(7)8/h1,3,5H,2,4,6H2
InChIKey
ICMATZNLBWDEAR-UHFFFAOYSA-N
Canonic Smiles
ClS(=O)(=O)c1cccc2c1OCCC2
Isomeric Smiles
S(=O)(=O)(c1c2OCCCc2ccc1)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
21.828499
Polar Surface Area
43.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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