SODIUM 4-ACETYLBENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10210815

Structure

InChI Key PUWCULQGLSPCMQ-UHFFFAOYSA-M
Smiles [Na+].O=C(C1=CC=C(C=C1)S(=O)(=O)[O-])C
InChI
InChI=1/C8H8O4S.Na/c1-6(9)7-2-4-8(5-3-7)13(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O4S
Molecular Weight 222.0
AlogP -2.2
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 74.27
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 61827-67-6
NORMAN SUSDAT
PubChem 112749
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