Molecule

ID:2591

General Information
Structure
Molecular Formula
C₆H₁₂O₁₂S₂
Molecular Mass
340.28228
Exact Mass
339.97701782
Charge
0
InChI
InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4-,5-,6-/m0/s1
InChIKey
ORUZACWROKWTRH-RUTHBDMASA-N
Canonic Smiles
OC[C@@H]1O[C@H](O)[C@H]([C@H]([C@H]1O)OS(=O)(=O)O)OS(=O)(=O)O
Isomeric Smiles
OC[C@@H]1O[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1O
Calculated Properties
JChem
Acid pKa
-2.5700037
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-7.575362
LogD (pH = 7.4)
-7.57542
Log P
-6.828145
Molar Refractivity
55.907
Polarizability
25.226269
Polar Surface Area
197.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.48
LOG S
-1.52
Solubility (Water)
1.03e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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