Molecule

ID:568

General Information
Structure
Molecular Formula
C₁₀H₁₈O₂₁S₄
Molecular Mass
602.49732
Exact Mass
601.9223416
Charge
0
InChI
InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
InChIKey
FCCNSUIJIOOXEZ-SJYYZXOBSA-N
Canonic Smiles
O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O
Isomeric Smiles
S(=O)(=O)(O[C@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)CO[C@@H](O)[C@@H]1OS(=O)(=O)O)O
Calculated Properties
JChem
Acid pKa
-2.9445777
H Acceptors
17
H Donor
6
LogD (pH = 5.5)
-12.728352
LogD (pH = 7.4)
-12.72841
Log P
-11.399326
Molar Refractivity
96.3789
Polarizability
44.08261
Polar Surface Area
322.55
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.49
LOG S
-2.24
Solubility (Water)
3.49e+00 g/l
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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