Molecule
ID:82662
General Information
Molecular Formula
C₁₇H₁₇ClO₅S
Molecular Mass
368.83188
Exact Mass
368.04852232
Charge
0
InChI
InChI=1S/C17H17ClO5S/c1-2-22-17(19)11-23-16-6-4-3-5-13(16)12-24(20,21)15-9-7-14(18)8-10-15/h3-10H,2,11-12H2,1H3
InChIKey
KJZCGMLGGSQSCY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)COc1ccccc1CS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)Cc1c(cccc1)OCC(=O)OCC
Calculated Properties
JChem
Acid pKa
16.527115
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1172755
LogD (pH = 7.4)
3.1172755
Log P
3.1172755
Molar Refractivity
91.4615
Polarizability
36.631145
Polar Surface Area
69.67
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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