Molecule

ID:45314

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₄S
Molecular Mass
256.31804
Exact Mass
256.07692999
Charge
0
InChI
InChI=1S/C12H16O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-11-3-2-8-15-11/h4-7,11H,2-3,8-9H2,1H3
InChIKey
FDMKROMOVVBUIJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)OCC1CCCO1
Isomeric Smiles
S(=O)(=O)(OCC1OCCC1)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4641237
LogD (pH = 7.4)
2.4641237
Log P
2.4641237
Molar Refractivity
64.4587
Polarizability
26.119453
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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