Molecule

ID:83181

General Information
Structure
Molecular Formula
C₉H₁₁ClO₆S₃
Molecular Mass
346.82804
Exact Mass
345.94062875
Charge
0
InChI
InChI=1S/C9H11ClO6S3/c1-5(2)18(12,13)6-4-17-7(9(11)16-3)8(6)19(10,14)15/h4-5H,1-3H3
InChIKey
FHFIRKJBLQUUAD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1scc(c1S(=O)(=O)Cl)S(=O)(=O)C(C)C
Isomeric Smiles
S(=O)(=O)(c1csc(c1S(=O)(=O)Cl)C(=O)OC)C(C)C
Calculated Properties
JChem
Acid pKa
17.16209
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7539772
LogD (pH = 7.4)
1.7539772
Log P
1.7539772
Molar Refractivity
72.1724
Polarizability
29.54042
Polar Surface Area
94.58
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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