SODIUM 3,6-BIS(PROPYLTHIO)NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID5071543

Structure

InChI Key JJEXYYGTOZOKMJ-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C=1C=C2C=CC(SCCC)=CC2=CC1SCCC
InChI
InChI=1/C16H20O3S3.Na/c1-3-7-20-14-6-5-12-11-16(22(17,18)19)15(21-8-4-2)10-13(12)9-14;/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18,19);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20O3S3
Molecular Weight 378.04
AlogP 1.75
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 57.2
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 68444-02-0
NORMAN SUSDAT
PubChem 110307
CONTENTS