SODIUM HYDROGEN (4-METHYLSULPHONATOPHENOXY)ACETATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90956466

Structure

InChI Key RJTAXJXQJCDFOY-UHFFFAOYSA-L
Smiles [Na+].O=C([O-])COC1=CC=C(C=C1S(=O)(=O)[O-])C
InChI
InChI=1/C9H10O6S.Na/c1-6-2-3-7(15-5-9(10)11)8(4-6)16(12,13)14;/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14);/q;+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O6S
Molecular Weight 266.99
AlogP -3.97
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 106.56
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 35038-81-4
NORMAN SUSDAT
PubChem 169656
CONTENTS