Molecule

ID:116329

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₃S
Molecular Mass
232.68396
Exact Mass
231.99609283
Charge
0
InChI
InChI=1S/C9H9ClO3S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
QPZGKMLYCRNKCK-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)CCS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(CCC(=O)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
17.031652
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2140692
LogD (pH = 7.4)
1.2140692
Log P
1.2140692
Molar Refractivity
54.6211
Polarizability
21.99577
Polar Surface Area
51.21
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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