Molecule

ID:1669

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₃₅S₈
Molecular Mass
982.80208
Exact Mass
981.7707304
Charge
0
InChI
InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5+,6+,7-,8+,9-,10-,11-,12-/m1/s1
InChIKey
WEPNHBQBLCNOBB-FZJVNAOYSA-N
Canonic Smiles
OS(=O)(=O)OC[C@]1(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]([C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O
Isomeric Smiles
OS(=O)(=O)OC[C@H]1O[C@H](O[C@@]2(COS(=O)(=O)O)O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.4187863
H Acceptors
27
H Donor
8
LogD (pH = 5.5)
-23.100128
LogD (pH = 7.4)
-23.10014
Log P
-4.0889487
Molar Refractivity
148.7085
Polarizability
69.334915
Polar Surface Area
536.49
Rotatable Bonds
21
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.85
LOG S
-2.83
Solubility (Water)
1.45e+00 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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