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Home > Nitro Compounds > 78940-69-9
78940-69-9 | BENZONITRILE, 2-[4-(METHYLSULFONYL)PHENOXY]-5-NITRO-
CAS No: 78940-69-9 Catalog No: AG005CUK MDL No:
Product Description
Catalog Number:
AG005CUK
Chemical Name:
BENZONITRILE, 2-[4-(METHYLSULFONYL)PHENOXY]-5-NITRO-
CAS Number:
78940-69-9
Molecular Formula:
C14H10N2O5S
Molecular Weight:
318.3046
IUPAC Name:
2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile
InChI:
InChI=1S/C14H10N2O5S/c1-22(19,20)13-5-3-12(4-6-13)21-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3
InChI Key:
QECMNWRMFRQXCB-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.031g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.303g/mol
Monoisotopic Mass:
318.031g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Synthesis and anti-CVB 3 evaluation of substituted 5-nitro-2-phenoxybenzonitriles. | Bioorganic & medicinal chemistry letters 20080915 |
| Antipicornavirus activity of substituted phenoxybenzenes and phenoxypyridines. | Journal of medicinal chemistry 19860301 |
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