SODIUM 4-(1-METHYLETHYL)NAPHTHALENE-1-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50203685

Structure

InChI Key ANSCQMQJAJIABZ-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C=1C=CC(=C2C=CC=CC21)C(C)C
InChI
InChI=1/C13H14O3S.Na/c1-9(2)10-7-8-13(17(14,15)16)12-6-4-3-5-11(10)12;/h3-9H,1-2H3,(H,14,15,16);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14O3S
Molecular Weight 272.05
AlogP -0.13
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 57.2
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 55184-48-0
NORMAN SUSDAT
PubChem 3016940
CONTENTS