chempirical

4-Chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid

C7H3Cl2FO4SCAS 56447-54-2273.06 g/mol

Open in Covalent MOL file
SOOClClFOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H3Cl2FO4S
Molar mass
273.06 g/mol
Exact mass
271.9113 Da
logP
2.10Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
56447-54-2
SMILES
C1=C(C(=CC(=C1S(=O)(=O)Cl)Cl)F)C(=O)O
InChIKey
YMIBTQKARVYVLX-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2FO4S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2H,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid

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

4-Chloro-2-fluoro-5-sulfamoylbenzoic acid4793-22-069 % similar 4-Chloro-2,5-difluorobenzoic acid132794-07-163 % similar 2-Chloro-4,5-difluorobenzenesulfonyl chloride67475-58-562 % similar 5-Chloro-2,4-difluorobenzoic acid130025-33-159 % similar 5-(Chlorosulphonyl)-2-fluorobenzoic acid37098-75-258 % similar 2-Chloro-4,5-difluorobenzoic acid110877-64-056 % similar 4-Chloro-3-(chlorosulfonyl)benzoic acid2494-79-356 % similar 2,4-Dichloro-5-fluorobenzoic acid86522-89-651 % similar

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

Elsewhere

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