chempirical

4-(Methylsulfonyl)-2-nitrobenzoic acid

C8H7NO6SCAS 110964-79-9245.20 g/mol

Open in Covalent MOL file
SOOOOHN+OO−
Carboxylic acidNitroSulfone

Properties

Molecular formula
C8H7NO6S
Molar mass
245.20 g/mol
Exact mass
244.9994 Da
Melting point
212–213 °C
logP
0.70Crippen estimate
Polar surface area
114.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
110964-79-9
SMILES
CS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIKey
QNOUABMNRMROSL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, 4-(methylsulfonyl)-2-nitro-
  • 2-Nitro-p-methylsulfonyl benzoic acid
  • 4-Mesyl-2-nitrobenzoic acid
  • 2-Nitro-4-(methylsulfonyl)benzoic acid

Work with 4-(Methylsulfonyl)-2-nitrobenzoic 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

Mesotrione104206-82-862 % similar Nitroterephthalic acid610-29-760 % similar 2,4-Dinitrobenzoic acid610-30-060 % similar 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene1671-49-459 % similar 4-Fluoro-2-nitrobenzoic acid394-01-459 % similar 2-Chloro-4-(methylsulfonyl)benzoic acid53250-83-259 % similar 1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene453-72-558 % similar 4-Chloro-2-nitrobenzoic acid6280-88-258 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook