SODIUM A-BROMO-P-TOLUENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID3067655

Structure

InChI Key VUIRTEIRZXTTPR-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C1=CC=C(C=C1)CBr
InChI
InChI=1/C7H7BrO3S.Na/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5H2,(H,9,10,11);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7BrO3S
Molecular Weight 271.91
AlogP -1.51
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 57.2
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 32014-22-5
NORMAN SUSDAT
PubChem 169393
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