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88545-13-5 | 1H-Imidazole, 1-[2-[(4-bromophenyl)sulfonyl]ethyl]-2-methyl-4-nitro-
CAS No: 88545-13-5 Catalog No: AG004FQF MDL No:
Product Description
Catalog Number:
AG004FQF
Chemical Name:
1H-Imidazole, 1-[2-[(4-bromophenyl)sulfonyl]ethyl]-2-methyl-4-nitro-
CAS Number:
88545-13-5
Molecular Formula:
C12H12BrN3O4S
Molecular Weight:
374.2104
IUPAC Name:
1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-4-nitroimidazole
InChI:
InChI=1S/C12H12BrN3O4S/c1-9-14-12(16(17)18)8-15(9)6-7-21(19,20)11-4-2-10(13)3-5-11/h2-5,8H,6-7H2,1H3
InChI Key:
PDUAWDKVKQFUCX-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)S(=O)(=O)CCn1cc(nc1C)[N+](=O)[O-]
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
372.973g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
374.209g/mol
Monoisotopic Mass:
372.973g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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