2,3-DIMETHYL-5-PHENYLBENZOXAZOLIUM P-TOLUENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069662

Structure

InChI Key LFYUSOSBWWUDIH-UHFFFAOYSA-M
Smiles O=S(=O)([O-])C1=CC=C(C=C1)C.O1C2=CC=C(C=C2[N+](=C1C)C)C=3C=CC=CC3
InChI
InChI=1/C15H14NO.C7H8O3S/c1-11-16(2)14-10-13(8-9-15(14)17-11)12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14NO
Molecular Weight 395.12
AlogP 4.93
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 73.43
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 63059-64-3
NORMAN SUSDAT
PubChem 113004
CONTENTS