Molecule

ID:44016

General Information
Structure
Molecular Formula
C₁₂H₁₆O₄S
Molecular Mass
256.31804
Exact Mass
256.07692999
Charge
0
InChI
InChI=1S/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3
InChIKey
PZOQQSOZRVZCMC-UHFFFAOYSA-N
Canonic Smiles
CC1(COS(=O)(=O)c2ccc(cc2)C)COC1
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)OCC1(COC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.268
LogD (pH = 7.4)
2.268
Log P
2.268
Molar Refractivity
64.3856
Polarizability
26.119467
Polar Surface Area
52.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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