Molecule

ID:130628

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₅S
Molecular Mass
246.28016
Exact Mass
246.05619455
Charge
0
InChI
InChI=1S/C10H14O5S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1
InChIKey
DFQNMODTAFTGHS-SECBINFHSA-N
Canonic Smiles
OC[C@H](COS(=O)(=O)c1ccc(cc1)C)O
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)OC[C@@H](CO)O
Calculated Properties
JChem
Acid pKa
13.580837
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7250977
LogD (pH = 7.4)
0.7250974
Log P
0.7250977
Molar Refractivity
58.4588
Polarizability
23.770042
Polar Surface Area
83.83
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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