Molecule

ID:91151

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₄S
Molecular Mass
174.17444
Exact Mass
173.99867967
Charge
0
InChI
InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)
InChIKey
ZCLXQTGLKVQKFD-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.54
LogD (pH = 5.5)
-1.53
Log P
0.85
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
-2.59
Polar Surface Area
74.60
Polarizability
15.14
Molar Refractivity
38.66
LOG S
-0.71
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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