SODIUM 2-METHYL-4-NITROBENZENESULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90212933

Structure

InChI Key CFPQAKXLVBEBCZ-UHFFFAOYSA-M
Smiles [Na+].O=[N+]([O-])C1=CC=C(C(=C1)C)S(=O)(=O)[O-]
InChI
InChI=1/C7H7NO5S.Na/c1-5-4-6(8(9)10)2-3-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8NO5S
Molecular Weight 238.99
AlogP -2.19
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 100.34
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 63525-22-4
NORMAN SUSDAT
CONTENTS