SODIUM P-ISOTHIOCYANATOBENZENESULPHONATE MONOHYDRATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID2066222

Structure

InChI Key TYLQYONISARSPL-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C1=CC=C(N=C=S)C=C1.O
InChI
InChI=1/C7H5NO3S2.Na.H2O/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;;/h1-4H,(H,9,10,11);;1H2/q;+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5NO3S2
Molecular Weight 254.96
AlogP -2.5
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 101.06
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 17614-69-6
NORMAN SUSDAT
PubChem 87189
CONTENTS