SODIUM 3-HYDROXY-4-[(2-HYDROXYPHENYL)METHYL]NAPHTHALENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40234680

Structure

InChI Key VRBSMDAVVGUERI-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C=1C=C(O)C(=C2C=CC=CC21)CC=3C=CC=CC3O
InChI
InChI=1/C17H14O5S.Na/c18-15-8-4-1-5-11(15)9-14-12-6-2-3-7-13(12)17(10-16(14)19)23(20,21)22;/h1-8,10,18-19H,9H2,(H,20,21,22);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14O5S
Molecular Weight 352.04
AlogP -0.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 97.66
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 85455-71-6
NORMAN SUSDAT
PubChem 3020755
CONTENTS