SODIUM HYDROXYTOLUENESULPHONATE

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

Structure

InChI Key JDWSGQKRRPFRBU-UHFFFAOYSA-M
Smiles [Na+].Cc1cccc(O)c1S(=O)(=O)[O-]
InChI
InChI=1/C7H8O4S.Na/c1-5-3-2-4-6(8)7(5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7NaO4S
Molecular Weight 210.0
AlogP -2.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 77.43
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 42871-17-0
NORMAN SUSDAT
CONTENTS