Molecule

ID:61769

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄S
Molecular Mass
228.26488
Exact Mass
228.04562986
Charge
0
InChI
InChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-9-6-13-7-9/h2-5,9H,6-7H2,1H3
InChIKey
UMFWNFVHKAJOSE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)OC1COC1
Isomeric Smiles
c1(ccc(cc1)C)S(=O)(=O)OC1COC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8868012
LogD (pH = 7.4)
1.8868012
Log P
1.8868012
Molar Refractivity
54.9487
Polarizability
22.45771
Polar Surface Area
52.6
Rotatable Bonds
3
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
References
Bioactivity
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