BENZENESULFONIC ACID, 4-NITRO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F26NQB9BJE
EPA CompTox DTXSID3059682

Structure

InChI Key SPXOTSHWBDUUMT-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O
InChI
InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N1O5S1
Molecular Weight 202.99
AlogP 0.84
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 97.51
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 138-42-1
NORMAN SUSDAT
FDA SRS F26NQB9BJE
PubChem 8740
ChemSpider 8411.0
CONTENTS