Molecule

ID:35644

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClO₅S
Molecular Mass
314.74144
Exact Mass
314.00157213
Charge
0
InChI
InChI=1S/C13H11ClO5S/c14-11-4-2-1-3-9(11)7-20(17,18)8-10-5-6-12(19-10)13(15)16/h1-6H,7-8H2,(H,15,16)
InChIKey
QMXJMLPXSYQTQQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CS(=O)(=O)Cc1ccc(o1)C(=O)O
Isomeric Smiles
S(=O)(=O)(Cc1oc(C(=O)O)cc1)Cc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.1140141
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6633995
LogD (pH = 7.4)
-1.7651578
Log P
1.6942283
Molar Refractivity
73.508
Polarizability
28.993132
Polar Surface Area
84.58
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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