Molecule

ID:12258

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₄S
Molecular Mass
234.65678
Exact Mass
233.97535738
Charge
0
InChI
InChI=1S/C8H7ClO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
VACSKKVZIVNUDP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)S(=O)(=O)C)C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(cc1)Cl)S(=O)(=O)C)O
Calculated Properties
JChem
Acid pKa
2.2940302
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9623277
LogD (pH = 7.4)
-2.4429235
Log P
1.075182
Molar Refractivity
52.1226
Polarizability
20.687204
Polar Surface Area
71.44
Rotatable Bonds
2
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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