Molecule

ID:8570

General Information
Structure
Molecular Formula
C₆H₅NaO₂S
Molecular Mass
164.15747
Exact Mass
163.99079468
Charge
0
InChI
InChI=1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);/q;+1/p-1
InChIKey
CHLCPTJLUJHDBO-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)c1ccccc1.[Na+]
Isomeric Smiles
O=S([O-])c1ccccc1.[Na+]
Calculated Properties
JChem
Acid pKa
1.3594614
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.432648
LogD (pH = 7.4)
-1.4399347
Log P
0.9363703
Molar Refractivity
36.0824
Polarizability
14.278917
Polar Surface Area
40.13
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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