SODIUM 2-HYDROXYHEXANE-1-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00919229

Structure

InChI Key NIRFIZPUVBNGDT-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])CC(O)CCCC
InChI
InChI=1/C6H14O4S.Na/c1-2-3-4-6(7)5-11(8,9)10;/h6-7H,2-5H2,1H3,(H,8,9,10);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O4S
Molecular Weight 204.04
AlogP -2.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 77.43
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 92350-26-0
NORMAN SUSDAT
PubChem 3021977
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