Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7057787

Structure

InChI Key UUARTHQJSZTOEM-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC(=CC=C1OC)S(=O)(=O)CC
InChI
InChI=1/C11H14O5S/c1-4-17(13,14)8-5-6-10(15-2)9(7-8)11(12)16-3/h5-7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O5S
Molecular Weight 258.06
AlogP 1.28
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 69.67
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 62140-67-4
NORMAN SUSDAT
PubChem 6454351