chempirical

Mesotrione

C14H13NO7SCAS 104206-82-8339.32 g/mol

Open in Covalent MOL file
SOOOOON+OO−
KetoneNitroSulfone

Properties

Molecular formula
C14H13NO7S
Molar mass
339.32 g/mol
Exact mass
339.0413 Da
Melting point
157–159 °C
logP
1.12Crippen estimate
Polar surface area
128.5 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
4

Identifiers

CAS number
104206-82-8
SMILES
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIKey
KPUREKXXPHOJQT-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

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Names and synonyms

7 names
  • 1,3-Cyclohexanedione, 2-[4-(methylsulfonyl)-2-nitrobenzoyl]-
  • 2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione
  • ZA 1296
  • Callisto
  • Tenacity (herbicide)
  • Tenacity
  • Xiaohuangcaotong

Work with Mesotrione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sulcotrione99105-77-865 % similar 4-(Methylsulfonyl)-2-nitrobenzoic acid110964-79-962 % similar Nitisinone104206-65-761 % similar 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene1671-49-450 % similar 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene453-72-549 % similar 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-449 % similar Tembotrione335104-84-241 % similar 4-Methoxy-2-nitrobenzoic acid33844-21-237 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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