Molecule

ID:8558

General Information
Structure
Molecular Formula
C₉H₁₁ClO₂S
Molecular Mass
218.70044
Exact Mass
218.01682827
Charge
0
InChI
InChI=1S/C9H11ClO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3
InChIKey
LEFGAGRZHLNPLS-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)CCC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3221076
LogD (pH = 7.4)
3.3221076
Log P
3.3221076
Molar Refractivity
54.4954
Polarizability
21.815815
Polar Surface Area
34.14
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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