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Home > Nitro Compounds > 13959-52-9
13959-52-9 | Pyridine, 4-nitro-3-(phenylthio)-, 1-oxide
CAS No: 13959-52-9 Catalog No: AG001BCJ MDL No:
Product Description
Catalog Number:
AG001BCJ
Chemical Name:
Pyridine, 4-nitro-3-(phenylthio)-, 1-oxide
CAS Number:
13959-52-9
Molecular Formula:
C11H8N2O3S
Molecular Weight:
248.2578
IUPAC Name:
4-nitro-1-oxido-3-phenylsulfanylpyridin-1-ium
InChI:
InChI=1S/C11H8N2O3S/c14-12-7-6-10(13(15)16)11(8-12)17-9-4-2-1-3-5-9/h1-8H
InChI Key:
CCMDYNSRNRTGIG-UHFFFAOYSA-N
SMILES:
[O-][n+]1ccc(c(c1)Sc1ccccc1)[N+](=O)[O-]
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.026g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.256g/mol
Monoisotopic Mass:
248.026g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
96.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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