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197239-92-2 | 2(3H)-Oxazolone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl-
CAS No: 197239-92-2 Catalog No: AG002AO4 MDL No:
Product Description
Catalog Number:
AG002AO4
Chemical Name:
2(3H)-Oxazolone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl-
CAS Number:
197239-92-2
Molecular Formula:
C16H13NO4S
Molecular Weight:
315.3437
IUPAC Name:
4-(4-methylsulfonylphenyl)-3-phenyl-1,3-oxazol-2-one
InChI:
InChI=1S/C16H13NO4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-16(18)17(15)13-5-3-2-4-6-13/h2-11H,1H3
InChI Key:
ARBNKJFPDYRWBW-UHFFFAOYSA-N
SMILES:
O=c1occ(n1c1ccccc1)c1ccc(cc1)S(=O)(=O)C
Properties
Complexity:
549
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.057g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.343g/mol
Monoisotopic Mass:
315.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Exploring selectivity requirements for COX-2 versus COX-1 binding of 3,4-diaryloxazolones using E-state index. | Bioorganic & medicinal chemistry letters 20031103 |
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