SODIUM PENTANE-1-SULPHONATE MONOHYDRATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID5066825

Structure

InChI Key FPQYXAFKHLSWTI-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])CCCCC.O
InChI
InChI=1/C5H12O3S.Na.H2O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2/q;+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H12O3S
Molecular Weight 192.04
AlogP -3.1
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 88.7
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 22767-49-3
NORMAN SUSDAT
PubChem 89827
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