SODIUM 4-CHLORO-5-NITROTOLUENE-3-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40991968

Structure

InChI Key GQZBJDARSGYLNM-UHFFFAOYSA-M
Smiles [Na+].O=[N+]([O-])C1=CC(=CC(=C1Cl)S(=O)(=O)[O-])C
InChI
InChI=1/C7H6ClNO5S.Na/c1-4-2-5(9(10)11)7(8)6(3-4)15(12,13)14;/h2-3H,1H3,(H,12,13,14);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7ClNO5S
Molecular Weight 272.95
AlogP -1.54
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 100.34
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 71501-32-1
NORMAN SUSDAT
CONTENTS