Molecule

ID:12952

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄S
Molecular Mass
254.30216
Exact Mass
254.06127993
Charge
0
InChI
InChI=1S/C12H14O4S/c1-8-3-4-10(7-9(8)2)17(15,16)12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKey
BBUHEORSHLSIJA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CC1)S(=O)(=O)c1ccc(c(c1)C)C
Isomeric Smiles
C1(C(=O)O)(S(=O)(=O)c2ccc(c(c2)C)C)CC1
Calculated Properties
JChem
Acid pKa
3.3050687
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2906159
LogD (pH = 7.4)
-0.9563626
Log P
2.4686599
Molar Refractivity
63.2306
Polarizability
25.196007
Polar Surface Area
71.44
Rotatable Bonds
3
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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