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88149-94-4 | Thiophene,5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-
CAS No: 88149-94-4 Catalog No: AG004D3C MDL No:
Product Description
Catalog Number:
AG004D3C
Chemical Name:
Thiophene,5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-
CAS Number:
88149-94-4
Molecular Formula:
C17H12BrFO2S2
Molecular Weight:
411.3084
IUPAC Name:
5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
InChI:
InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
InChI Key:
AJFTZWGGHJXZOB-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)c1sc(cc1c1ccc(cc1)S(=O)(=O)C)Br
UNII:
MRWLZPOFPA
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
409.945g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
411.303g/mol
Monoisotopic Mass:
409.945g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
Literature
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| Structure-based design of COX-2 selectivity into flurbiprofen. | Bioorganic & medicinal chemistry letters 19990208 |
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