Molecule

ID:3598

General Information
Structure
Molecular Formula
C₁₂H₂₆O₄S
Molecular Mass
266.39744
Exact Mass
266.15518031
Charge
0
InChI
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)
InChIKey
MOTZDAYCYVMXPC-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCOS(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(OCCCCCCCCCCCC)O
Calculated Properties
JChem
LogD (pH = 7.4)
2.04
LogD (pH = 5.5)
2.04
Log P
4.42
Rotatable Bonds
12
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-1.45
Polar Surface Area
63.60
Polarizability
31.49
Molar Refractivity
68.93
LOG S
-4.80
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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