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77970-55-9 | 5-(benzenesulfonyl)pentan-2-one
CAS No: 77970-55-9 Catalog No: AG005E99 MDL No:
Product Description
Catalog Number:
AG005E99
Chemical Name:
5-(benzenesulfonyl)pentan-2-one
CAS Number:
77970-55-9
Molecular Formula:
C11H14O3S
Molecular Weight:
226.2921
IUPAC Name:
5-(benzenesulfonyl)pentan-2-one
InChI:
InChI=1S/C11H14O3S/c1-10(12)6-5-9-15(13,14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3
InChI Key:
LBJLEWKUPTYQMS-UHFFFAOYSA-N
SMILES:
CC(=O)CCCS(=O)(=O)c1ccccc1
NSC Number:
403331
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.066g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.29g/mol
Monoisotopic Mass:
226.066g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Lead discovery of alpha,beta-unsaturated sulfones from a combinatorial library as inhibitors of inducible VCAM-1 expression. | Bioorganic & medicinal chemistry letters 20030224 |
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