Molecule

ID:60236

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₄S
Molecular Mass
304.36084
Exact Mass
304.07692999
Charge
0
InChI
InChI=1S/C16H16O4S/c17-16(18)14-10-4-5-11-15(14)21(19,20)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,17,18)
InChIKey
DJIZDGXYGMMKGY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1S(=O)(=O)CCCc1ccccc1
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)cccc1)CCCc1ccccc1
Calculated Properties
JChem
Acid pKa
2.2948072
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.044046313
LogD (pH = 7.4)
-0.437056
Log P
3.0810294
Molar Refractivity
81.2034
Polarizability
31.916344
Polar Surface Area
71.44
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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