Molecule

ID:3611

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₈S
Molecular Mass
240.18792
Exact Mass
239.99398822
Charge
0
InChI
InChI=1S/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5-/m1/s1
InChIKey
SLBOXLMLDIGNGG-NQXXGFSBSA-N
Canonic Smiles
O[C@@H]1C=C(OC[C@H]1OS(=O)(=O)O)C(=O)O
Isomeric Smiles
O[C@@H]1C=C(OC[C@H]1OS(=O)(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
-2.0697265
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-6.4606223
LogD (pH = 7.4)
-7.3235435
Log P
-3.575142
Molar Refractivity
45.1137
Polarizability
18.512579
Polar Surface Area
130.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.78
LOG S
-0.86
Solubility (Water)
3.32e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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