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

Structure

InChI Key YCELPWGPXSJYMB-UPHRSURJSA-N
Smiles O=C(O)C=C(C(=O)O)S(=O)(=O)O
InChI
InChI=1/C4H4O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h1H,(H,5,6)(H,7,8)(H,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4O7S
Molecular Weight 195.97
AlogP -1.07
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 128.97
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 24674-75-7
NORMAN SUSDAT
PubChem 14907111