chempirical

Sulcotrione

C14H13ClO5SCAS 99105-77-8328.76 g/mol

Open in Covalent MOL file
SOOOOOCl
Aryl halideKetoneSulfone

Properties

Molecular formula
C14H13ClO5S
Molar mass
328.76 g/mol
Exact mass
328.0172 Da
Melting point
139 °C
logP
1.86Crippen estimate
Polar surface area
85.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Identifiers

CAS number
99105-77-8
SMILES
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
InChIKey
PQTBTIFWAXVEPB-UHFFFAOYSA-N
InChI
InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3

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Names and synonyms

6 names
  • 1,3-Cyclohexanedione, 2-[2-chloro-4-(methylsulfonyl)benzoyl]-
  • 2-[2-Chloro-4-(methylsulfonyl)benzoyl]-1,3-cyclohexanedione
  • ICI-A 0051
  • SC 0051
  • Mikado
  • Chlormesulone

Work with Sulcotrione

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

Mesotrione104206-82-865 % similar 2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-253 % similar Tembotrione335104-84-250 % similar 2-Chloro-4-(methylsulfonyl)benzenamine13244-35-445 % similar 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-438 % similar Nitisinone104206-65-738 % similar 4-(Methylsulfonyl)-2-nitrobenzoic acid110964-79-937 % similar 2-Methoxy-5-(methylsulfonyl)benzoic acid50390-76-636 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook