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247922-29-8 | Isoxazole, 3-[3-bromo-2-methyl-6-(methylsulfonyl)phenyl]-4,5-dihydro-
CAS No: 247922-29-8 Catalog No: AG002PG4 MDL No:
Product Description
Catalog Number:
AG002PG4
Chemical Name:
Isoxazole, 3-[3-bromo-2-methyl-6-(methylsulfonyl)phenyl]-4,5-dihydro-
CAS Number:
247922-29-8
Molecular Formula:
C11H12BrNO3S
Molecular Weight:
318.1869
IUPAC Name:
3-(3-bromo-2-methyl-6-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole
InChI:
InChI=1S/C11H12BrNO3S/c1-7-8(12)3-4-10(17(2,14)15)11(7)9-5-6-16-13-9/h3-4H,5-6H2,1-2H3
InChI Key:
NOAIQLLBVFANQS-UHFFFAOYSA-N
SMILES:
Brc1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C
EC Number:
607-438-7
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.972g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.185g/mol
Monoisotopic Mass:
316.972g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
64.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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