Molecule

ID:5322

General Information
Structure
Molecular Formula
C₁₂H₂₅O₃S-
Molecular Mass
249.3901
Exact Mass
249.15244066
Charge
-1
InChI
InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
InChIKey
LDMOEFOXLIZJOW-UHFFFAOYSA-M
Canonic Smiles
CCCCCCCCCCCCS(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)([O-])CCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
-0.5855428
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6959497
LogD (pH = 7.4)
1.6958662
Log P
4.072264
Molar Refractivity
66.2152
Polarizability
27.338978
Polar Surface Area
57.2
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.3
LOG S
-4.27
Solubility (Water)
1.45e-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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