Molecule

ID:10051

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₃S
Molecular Mass
172.20162
Exact Mass
172.01941512
Charge
0
InChI
InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H3
InChIKey
KECCFSZFXLAGJS-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(C)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
7.579301
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.50641227
LogD (pH = 7.4)
0.2915123
Log P
0.509989
Molar Refractivity
42.0425
Polarizability
16.943888
Polar Surface Area
54.37
Rotatable Bonds
1
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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