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81167-59-1 | Pyridine, 2-[[(2,5-dimethylphenyl)methyl]sulfonyl]-4-phenyl-, 1-oxide
CAS No: 81167-59-1 Catalog No: AG004ZOQ MDL No:
Product Description
Catalog Number:
AG004ZOQ
Chemical Name:
Pyridine, 2-[[(2,5-dimethylphenyl)methyl]sulfonyl]-4-phenyl-, 1-oxide
CAS Number:
81167-59-1
Molecular Formula:
C20H19NO3S
Molecular Weight:
353.4348
IUPAC Name:
2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxido-4-phenylpyridin-1-ium
InChI:
InChI=1S/C20H19NO3S/c1-15-8-9-16(2)19(12-15)14-25(23,24)20-13-18(10-11-21(20)22)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChI Key:
DFKJJPCPOCCIKS-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)CS(=O)(=O)c1cc(cc[n+]1[O-])c1ccccc1)C
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
353.109g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
353.436g/mol
Monoisotopic Mass:
353.109g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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