chempirical

2,6-Dinitro-4-trifluoromethylbenzenesulfonic acid sodium salt

C7H2F3N2NaO7SCAS 54495-25-9338.14 g/mol

Open in Covalent MOL file
N+OO−SOOO−N+OO−FFFNa+
Alkyl halideNitroSulfonic acid

Properties

Molecular formula
C7H2F3N2NaO7S
Molar mass
338.14 g/mol
Exact mass
337.9433 Da
logP
-1.57Crippen estimate
Polar surface area
143.5 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
3

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
54495-25-9
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+]
InChIKey
PYGGEZQHHQFWCY-UHFFFAOYSA-M
InChI
InChI=1S/C7H3F3N2O7S.Na/c8-7(9,10)3-1-4(11(13)14)6(20(17,18)19)5(2-3)12(15)16;/h1-2H,(H,17,18,19);/q;+1/p-1

Weigh it out

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Names and synonyms

1 names
  • Sodium 2,6-dinitro-4-(trifluoromethyl)benzenesulfonate

Work with 2,6-Dinitro-4-trifluoromethylbenzenesulfonic acid sodium salt

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-3,5-dinitrobenzotrifluoride393-75-955 % similar 2,6-Dinitro-4-(trifluoromethyl)phenol393-77-155 % similar 4-Amino-3,5-dinitrobenzotrifluoride445-66-955 % similar 3,4-Difluoro-5-nitrobenzotrifluoride101646-01-951 % similar 3-Chloro-4-fluoro-5-nitrobenzotrifluoride101646-02-050 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-750 % similar 2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chloride837-95-649 % similar [2-Nitro-4-(trifluoromethyl)phenyl]hydrazine1513-50-449 % similar

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

Elsewhere

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