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71100-55-5 | 1-(MESITYLENE-2-SULFONYL)-4-NITROIMIDAZOLE
CAS No: 71100-55-5 Catalog No: AG005E8X MDL No:
Product Description
Catalog Number:
AG005E8X
Chemical Name:
1-(MESITYLENE-2-SULFONYL)-4-NITROIMIDAZOLE
CAS Number:
71100-55-5
Molecular Formula:
C12H13N3O4S
Molecular Weight:
295.3143
IUPAC Name:
4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole
InChI:
InChI=1S/C12H13N3O4S/c1-8-4-9(2)12(10(3)5-8)20(18,19)14-6-11(13-7-14)15(16)17/h4-7H,1-3H3
InChI Key:
PAKWZTBBQYPFSX-UHFFFAOYSA-N
SMILES:
Cc1cc(C)c(c(c1)C)S(=O)(=O)n1cnc(c1)[N+](=O)[O-]
Properties
Complexity:
458
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:
2
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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