Molecule

ID:87532

General Information
Structure
Molecular Formula
C₃H₉NaO₄S₃
Molecular Mass
228.28593
Exact Mass
227.95606605
Charge
0
InChI
InChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
InChIKey
XMUHNMQFDVIWGU-UHFFFAOYSA-M
Canonic Smiles
SCC(CS(=O)(=O)[O-])S.O.[Na+]
Isomeric Smiles
SCC(S)CS(=O)(=O)[O-].[Na+].O
Calculated Properties
JChem
Acid pKa
-0.9190507
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4542587
LogD (pH = 7.4)
-2.4563901
Log P
-0.0778724
Molar Refractivity
40.181
Polarizability
16.99538
Polar Surface Area
57.2
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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