chempirical

3-Nitrobenzenesulfonic acid

C6H5NO5SCAS 98-47-5203.17 g/mol

Open in Covalent MOL file
ON+O−SOOOH
NitroSulfonic acid

Properties

Molecular formula
C6H5NO5S
Molar mass
203.17 g/mol
Exact mass
202.9888 Da
Melting point
103–104 °C
logP
0.84Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
98-47-5
SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIKey
ONMOULMPIIOVTQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)

Weigh it out

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

Names and synonyms

8 names
  • Benzenesulfonic acid, 3-nitro-
  • Benzenesulfonic acid, m-nitro-
  • 3-Nitrophenylsulfonic acid
  • 1-Nitro-3-benzenesulfonic acid
  • m-Nitrobenzenesulfonic acid
  • m-Nitrophenylsulfonic acid
  • NSC 166284
  • 3-Nitrobenzene-1-sulfonic acid

Work with 3-Nitrobenzenesulfonic 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

1,1′-Sulfonylbis[3-nitrobenzene]1228-53-168 % similar 3-Nitrobenzenesulfonyl chloride121-51-762 % similar 3-Nitrobenzenesulfonamide121-52-862 % similar Nitrol S127-68-461 % similar 4-Chloro-3-nitrobenzenesulfonic acid121-18-657 % similar 2-Chloro-5-nitrobenzenesulfonic acid96-73-157 % similar 2,4-Dinitrobenzenesulfonic acid89-02-156 % similar 4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-755 % similar

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

Same formula

4-Nitrobenzenesulfonic acid138-42-1 2-Nitrobenzenesulfonic acid80-82-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook