Molecule

ID:69633

General Information
Structure
Molecular Formula
C₁₅H₁₆O₄S
Molecular Mass
292.35014
Exact Mass
292.07692999
Charge
0
InChI
InChI=1S/C15H16O4S/c1-12-7-9-14(10-8-12)20(17,18)19-11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-/m1/s1
InChIKey
IOTJIFRGXYQHAQ-OAHLLOKOSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)OC[C@H](c1ccccc1)O
Isomeric Smiles
[C@H](COS(=O)(=O)c1ccc(C)cc1)(O)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.631832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1396728
LogD (pH = 7.4)
3.1396725
Log P
3.1396728
Molar Refractivity
76.7791
Polarizability
30.812176
Polar Surface Area
63.6
Rotatable Bonds
5
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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