Molecule

ID:56022

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClO₄S
Molecular Mass
310.75274
Exact Mass
310.00665751
Charge
0
InChI
InChI=1S/C14H11ClO4S/c15-12-7-3-1-5-10(12)9-20(18,19)13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
JWIMQEORJZAZMA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CS(=O)(=O)c1ccccc1C(=O)O
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)cccc1)Cc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
2.28666
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.09064467
LogD (pH = 7.4)
-0.56645
Log P
2.9518442
Molar Refractivity
76.6522
Polarizability
30.152542
Polar Surface Area
71.44
Rotatable Bonds
4
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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