Molecule

ID:90183

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₄S₂
Molecular Mass
296.36198
Exact Mass
296.01770086
Charge
0
InChI
InChI=1S/C13H12O4S2/c14-18(15,12-7-3-1-4-8-12)11-19(16,17)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey
QCHNSJNRFSOCLJ-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccccc1)CS(=O)(=O)c1ccccc1
Isomeric Smiles
O=S(=O)(c1ccccc1)CS(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
16.972048
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0210316
LogD (pH = 7.4)
2.0210316
Log P
2.0210316
Molar Refractivity
72.4049
Polarizability
30.056473
Polar Surface Area
68.28
Rotatable Bonds
4
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