Molecule

ID:1748

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₈S
Molecular Mass
242.2038
Exact Mass
242.00963828
Charge
0
InChI
InChI=1S/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3-,4+,5+,6+/m0/s1
InChIKey
BBGPRYFPTZDJIZ-HGVZOGFYSA-N
Canonic Smiles
O[C@@H]1O[C@H]2CO[C@@H]([C@H]1OS(=O)(=O)O)[C@H]2O
Isomeric Smiles
O[C@@H]1O[C@H]2CO[C@H]([C@H]2O)[C@H]1OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.05836
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.0922465
LogD (pH = 7.4)
-4.092303
Log P
-3.6112616
Molar Refractivity
42.4051
Polarizability
18.832214
Polar Surface Area
122.52
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.04
LOG S
-0.36
Solubility (Water)
1.05e+02 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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