Keyword(s): Surfactants
Molecule Category Free-form
UNII NMK3P488V0
EPA CompTox DTXSID1047023

Structure

InChI Key CHZLVSBMXZSPNN-UHFFFAOYSA-N
Smiles [NH4+].Cc1ccc(c(C)c1)[S]([O-])(=O)=O
InChI
InChI=1S/C8H10O3S.H3N/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O3S1
Molecular Weight 203.06
AlogP 1.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 89.37
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 88-61-9
NORMAN SUSDAT
FDA SRS NMK3P488V0
PubChem 6938