Molecule

ID:112468

General Information
Structure
MolImage
Molecular Formula
C₆H₁₅O₁₂S₃Tm
Molecular Mass
544.30531
Exact Mass
543.90677692
Charge
0
InChI
InChI=1S/3C2H6O4S.Tm/c3*1-2-6-7(3,4)5;/h3*2H2,1H3,(H,3,4,5);/q;;;+3/p-3
InChIKey
MCFJOFLOLWXYGU-UHFFFAOYSA-K
Canonic Smiles
CCOS(=O)(=O)[O-].CCOS(=O)(=O)[O-].CCOS(=O)(=O)[O-].[Tm+3]
Isomeric Smiles
[Tm+3].CCOS(=O)(=O)[O-].CCOS(=O)(=O)[O-].CCOS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.082154
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.4831793
LogD (pH = 7.4)
-2.4831822
Log P
-0.106783345
Molar Refractivity
21.88
Polarizability
9.878701
Polar Surface Area
66.43
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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