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10154-77-5 | Propanoic acid, 3-[(4-methylphenyl)sulfonyl]-, methyl ester
CAS No: 10154-77-5 Catalog No: AG0004R5 MDL No:
Product Description
Catalog Number:
AG0004R5
Chemical Name:
Propanoic acid, 3-[(4-methylphenyl)sulfonyl]-, methyl ester
CAS Number:
10154-77-5
Molecular Formula:
C11H14O4S
Molecular Weight:
242.2915
IUPAC Name:
methyl 3-(4-methylphenyl)sulfonylpropanoate
InChI:
InChI=1S/C11H14O4S/c1-9-3-5-10(6-4-9)16(13,14)8-7-11(12)15-2/h3-6H,7-8H2,1-2H3
InChI Key:
LXFORVRFXINBSA-UHFFFAOYSA-N
SMILES:
COC(=O)CCS(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.061g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.289g/mol
Monoisotopic Mass:
242.061g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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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