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886498-54-0 | Methyl 5-(4-Bromo-benzenesulfonylmethyl)-furan-2-carboxylate
CAS No: 886498-54-0 Catalog No: AG01F6RX MDL No:
Product Description
Catalog Number:
AG01F6RX
Chemical Name:
Methyl 5-(4-Bromo-benzenesulfonylmethyl)-furan-2-carboxylate
CAS Number:
886498-54-0
Molecular Formula:
C13H11BrO5S
Molecular Weight:
359.1924
IUPAC Name:
methyl 5-[(4-bromophenyl)sulfonylmethyl]furan-2-carboxylate
InChI:
InChI=1S/C13H11BrO5S/c1-18-13(15)12-7-4-10(19-12)8-20(16,17)11-5-2-9(14)3-6-11/h2-7H,8H2,1H3
InChI Key:
HHARQTPSVLQNKF-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(o1)CS(=O)(=O)c1ccc(cc1)Br
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
357.951g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
359.19g/mol
Monoisotopic Mass:
357.951g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
82A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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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