chempirical

2-[[2-Nitro-4-(trifluoromethyl)phenyl]thio]acetic acid

C9H6F3NO4SCAS 728-56-3281.21 g/mol

Open in Covalent MOL file
OHOSFFFN+OO−
Alkyl halideCarboxylic acidNitroSulfide

Properties

Molecular formula
C9H6F3NO4S
Molar mass
281.21 g/mol
Exact mass
280.9970 Da
Melting point
154–155 °C
logP
2.79Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Identifiers

CAS number
728-56-3
SMILES
O=C(O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey
UKWVKDJZWQVZEH-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3NO4S/c10-9(11,12)5-1-2-7(18-4-8(14)15)6(3-5)13(16)17/h1-3H,4H2,(H,14,15)

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Names and synonyms

5 names
  • Acetic acid, 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-
  • Acetic acid, [(α,α,α-trifluoro-2-nitro-p-tolyl)thio]-
  • Acetic acid, [[2-nitro-4-(trifluoromethyl)phenyl]thio]-
  • (2-Nitro-4-trifluoromethyl-phenylsulfanyl)-acetic acid
  • 2-[[2-Nitro-4-(trifluoromethyl)phenyl]sulfanyl]acetic acid

Work with 2-[[2-Nitro-4-(trifluoromethyl)phenyl]thio]acetic 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

2-Nitro-4-(trifluoromethyl)benzeneacetic acid1735-91-765 % similar 2-Nitro-4-(trifluoromethyl)phenol400-99-752 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-250 % similar 1-Chloro-2-nitro-4-(trifluoromethyl)benzene121-17-549 % similar 2-Nitro-4-(trifluoromethyl)aniline400-98-649 % similar 2-Nitro-4-(trifluoromethyl)benzaldehyde109466-87-747 % similar 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile13544-06-446 % similar 4-Methoxy-3-nitrobenzotrifluoride394-25-246 % similar

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

Elsewhere

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