2-(2-PROPYNYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4A83KG8VD5
EPA CompTox DTXSID80194299

Structure

InChI Key BEJGLFVJZIJLDQ-UHFFFAOYSA-N
Smiles O=C1N(CC#C)S(=O)(=O)c2ccccc12
InChI
InChI=1S/C10H7NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h1,3-6H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7N1O3S1
Molecular Weight 221.01
AlogP 0.46
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 54.45
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 41335-57-3
NORMAN SUSDAT
FDA SRS 4A83KG8VD5
PubChem 390929
ChemSpider 228633.0
CONTENTS