Molecule

ID:8404

General Information
Structure
Molecular Formula
C₈H₉ClO₄S
Molecular Mass
236.67266
Exact Mass
235.99100745
Charge
0
InChI
InChI=1S/C8H9ClO4S/c1-12-6-3-4-7(13-2)8(5-6)14(9,10)11/h3-5H,1-2H3
InChIKey
SHELADVIRCCTFN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)S(=O)(=O)Cl)OC
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1OC)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
21.519798
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation