Molecule

ID:89354

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀O₇S
Molecular Mass
356.3908
Exact Mass
356.09297398
Charge
0
InChI
InChI=1S/C16H20O7S/c1-9-4-6-10(7-5-9)24(18,19)16-13(22-15(2,3)23-16)12(17)11-8-20-14(16)21-11/h4-7,11-14,17H,8H2,1-3H3
InChIKey
GDLOUXJFINZTDN-UHFFFAOYSA-N
Canonic Smiles
OC1C2COC(O2)C2(C1OC(O2)(C)C)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)C12OC(C)(C)OC1C(O)C1COC2O1
Calculated Properties
JChem
Acid pKa
12.98282
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.0440254
LogD (pH = 7.4)
2.0440242
Log P
2.0440254
Molar Refractivity
82.6801
Polarizability
34.15267
Polar Surface Area
91.29
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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