SODIUM 4-BROMOBUTANE-1-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00201752

Structure

InChI Key HBHUSBUGXYZABF-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])CCCCBr
InChI
InChI=1/C4H9BrO3S.Na/c5-3-1-2-4-9(6,7)8;/h1-4H2,(H,6,7,8);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9BrO3S
Molecular Weight 237.93
AlogP -2.29
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 57.2
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 53535-08-3
NORMAN SUSDAT
PubChem 407187
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