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207974-06-9 | 2-Butanone, 1-[(4-chlorophenyl)sulfonyl]-3,3-dimethyl-
CAS No: 207974-06-9 Catalog No: AG002JD6 MDL No:MFCD00082685
Product Description
Catalog Number:
AG002JD6
Chemical Name:
2-Butanone, 1-[(4-chlorophenyl)sulfonyl]-3,3-dimethyl-
CAS Number:
207974-06-9
Molecular Formula:
C12H15ClO3S
Molecular Weight:
274.7637
MDL Number:
MFCD00082685
IUPAC Name:
1-(4-chlorophenyl)sulfonyl-3,3-dimethylbutan-2-one
InChI:
InChI=1S/C12H15ClO3S/c1-12(2,3)11(14)8-17(15,16)10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3
InChI Key:
XTIUXIMZIKBBSU-UHFFFAOYSA-N
SMILES:
O=C(C(C)(C)C)CS(=O)(=O)c1ccc(cc1)Cl
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.043g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.759g/mol
Monoisotopic Mass:
274.043g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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