Molecule

ID:60244

General Information
Structure
Molecular Formula
C₁₂H₁₆O₄S
Molecular Mass
256.31804
Exact Mass
256.07692999
Charge
0
InChI
InChI=1S/C12H16O4S/c1-9(2)7-8-17(15,16)11-6-4-3-5-10(11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKey
NYWXQJKLQDTPLG-UHFFFAOYSA-N
Canonic Smiles
CC(CCS(=O)(=O)c1ccccc1C(=O)O)C
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)cccc1)CCC(C)C
Calculated Properties
JChem
Acid pKa
2.2948096
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.80273694
LogD (pH = 7.4)
-1.2838408
Log P
2.2342446
Molar Refractivity
65.657
Polarizability
26.034414
Polar Surface Area
71.44
Rotatable Bonds
5
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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