2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHANESULFONIC ACID

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

Structure

InChI Key GSLVEXPADWBUAC-UHFFFAOYSA-N
Smiles [K].O[S](=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChI
InChI=1S/C10H9NO5S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-17(14,15)16/h1-4H,5-6H2,(H,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9N1O5S1
Molecular Weight 255.02
AlogP 0.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 91.75
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 91893-72-0
NORMAN SUSDAT
CONTENTS