Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID4027995

Structure

InChI Key LUAVFCBYZUMYCE-UHFFFAOYSA-N
Smiles [NH4+].CC(C)c1ccccc1S(=O)(=O)[O-]
InChI
InChI=1/C9H12O3S.H3N/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15NO3S
Molecular Weight 217.08
AlogP 2.22
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 89.37
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 37475-88-0
NORMAN SUSDAT