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842114-38-9 | Benzene, 1,1'-[[4-(methylsulfonyl)phenyl]ethenylidene]bis[4-methyl-
CAS No: 842114-38-9 Catalog No: AG004RWS MDL No:
Product Description
Catalog Number:
AG004RWS
Chemical Name:
Benzene, 1,1'-[[4-(methylsulfonyl)phenyl]ethenylidene]bis[4-methyl-
CAS Number:
842114-38-9
Molecular Formula:
C23H22O2S
Molecular Weight:
362.4846
IUPAC Name:
1-methyl-4-[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl]benzene
InChI:
InChI=1S/C23H22O2S/c1-17-4-10-20(11-5-17)23(21-12-6-18(2)7-13-21)16-19-8-14-22(15-9-19)26(3,24)25/h4-16H,1-3H3
InChI Key:
RAQUSUKRSYUEMK-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C(=Cc1ccc(cc1)S(=O)(=O)C)c1ccc(cc1)C
Properties
Complexity:
538
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.134g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
362.487g/mol
Monoisotopic Mass:
362.134g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
Literature
| Title | Journal |
|---|---|
| Design and synthesis of (E)-1,1,2-triarylethenes: novel inhibitors of the cyclooxygenase-2 (COX-2) isozyme. | Bioorganic & medicinal chemistry letters 20050117 |
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