Molecule

ID:4548

General Information
Structure
Molecular Formula
C₁₀H₂₂O₃S
Molecular Mass
222.34488
Exact Mass
222.12896556
Charge
0
InChI
InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)
InChIKey
KVGOXGQSTGQXDD-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCS(=O)(=O)O
Isomeric Smiles
O=S(=O)(O)CCCCCCCCCC
Calculated Properties
JChem
Acid pKa
-0.5855428
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.80681235
LogD (pH = 7.4)
0.8067289
Log P
3.1831267
Molar Refractivity
58.1349
Polarizability
23.777866
Polar Surface Area
54.37
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.6
LOG S
-3.49
Solubility (Water)
7.27e-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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