Molecule
ID:81056
General Information
Molecular Formula
C₁₈H₂₀O₄S
Molecular Mass
332.414
Exact Mass
332.10823012
Charge
0
InChI
InChI=1S/C18H20O4S/c1-11-12(2)14(4)18(15(5)13(11)3)23(20,21)22-17-8-6-16(10-19)7-9-17/h6-10H,1-5H3
InChIKey
YTRAQPYPKZLLBB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OS(=O)(=O)c1c(C)c(C)c(c(c1C)C)C
Isomeric Smiles
S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)Oc1ccc(cc1)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.469681
LogD (pH = 7.4)
5.469681
Log P
5.469681
Molar Refractivity
92.7304
Polarizability
35.43871
Polar Surface Area
60.44
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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