2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid

C9H7F3O4SCAS 142994-06-7268.21 g/mol

Open in Covalent MOL file
SOOFFFOOH
Alkyl halideCarboxylic acidSulfone

Properties

Molecular formula
C9H7F3O4S
Molar mass
268.21 g/mol
Exact mass
268.0017 Da
logP
1.81Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
142994-06-7
SMILES
CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)O
InChIKey
OGYBDKOCZVSHQI-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O4S/c1-17(15,16)7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 2-(methylsulfonyl)-4-(trifluoromethyl)-
  • 2-Methylsulfonyl-4-trifluoromethylbenzoic acid
  • RPA 203328
  • AE B197555
  • 2-(Methylsulphonyl)-4-trifluoromethylbenzoic acid

Work with 2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic 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-(Trifluoromethyl)phthalic acid835-58-562 % similar 2,4-Bis(trifluoromethyl)benzoic acid32890-87-259 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-757 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-857 % similar 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-557 % similar 4-(Trifluoromethyl)anthranilic acid402-13-157 % similar 2-Methanesulfonylbenzoic acid33963-55-256 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Acetylphenyl trifluoromethanesulfonate109613-00-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook