Molecule

ID:21435

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClO₄S
Molecular Mass
236.67266
Exact Mass
235.99100745
Charge
0
InChI
InChI=1S/C8H9ClO4S/c1-12-6-3-4-8(14(9,10)11)7(5-6)13-2/h3-5H,1-2H3
InChIKey
AYGZKRRIULCJKC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1)OC)OC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6042063
LogD (pH = 7.4)
1.6042063
Log P
1.6042063
Molar Refractivity
53.1786
Polarizability
21.520023
Polar Surface Area
52.6
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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