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116248-42-1 | 1H-Imidazole, 1,2-dimethyl-5-nitro-4-[(phenylsulfonyl)methyl]-
CAS No: 116248-42-1 Catalog No: AG000C12 MDL No:
Product Description
Catalog Number:
AG000C12
Chemical Name:
1H-Imidazole, 1,2-dimethyl-5-nitro-4-[(phenylsulfonyl)methyl]-
CAS Number:
116248-42-1
Molecular Formula:
C12H13N3O4S
Molecular Weight:
295.3143
IUPAC Name:
4-(benzenesulfonylmethyl)-1,2-dimethyl-5-nitroimidazole
InChI:
InChI=1S/C12H13N3O4S/c1-9-13-11(12(14(9)2)15(16)17)8-20(18,19)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChI Key:
BRIXTKQXSTVPBV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(nc(n1C)C)CS(=O)(=O)c1ccccc1
Properties
Complexity:
450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.063g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
295.313g/mol
Monoisotopic Mass:
295.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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