Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50198643

Structure

InChI Key BQWQGEBNCNNFCI-YFKPBYRVSA-N
Smiles CC[C@H](C)OS(=O)(=O)C
InChI
InChI=1S/C5H12O3S/c1-4-5(2)8-9(3,6)7/h5H,4H2,1-3H3/t5-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H12O3S1
Molecular Weight 152.05
AlogP 0.76
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 50599-13-8
NORMAN SUSDAT
PubChem 149298
ChemSpider 131589.0