chempirical

4-Nitrobenzenesulfonic acid

C6H5NO5SCAS 138-42-1203.17 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
logP
0.84Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
138-42-1
SMILES
O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIKey
SPXOTSHWBDUUMT-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)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

6 names
  • Benzenesulfonic acid, 4-nitro-
  • Benzenesulfonic acid, p-nitro-
  • p-Nitrobenzenesulfonic acid
  • p-Nitrophenylsulfonic acid
  • 4-Nitrophenylsulfonic acid
  • NSC 5376

Work with 4-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

2,4-Dinitrobenzenesulfonic acid89-02-158 % similar 1,4-Dinitrobenzene100-25-458 % similar 4-Nitrobenzenesulfonamide6325-93-558 % similar 4-Nitrobenzenesulfonyl chloride98-74-858 % similar 4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-757 % similar 2-Methyl-5-nitrobenzenesulfonic acid121-03-955 % similar 4-Chloro-3-nitrobenzenesulfonic acid121-18-655 % similar 4-Amino-3-nitrobenzenesulfonic acid616-84-255 % similar

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

Same formula

2-Nitrobenzenesulfonic acid80-82-0 3-Nitrobenzenesulfonic acid98-47-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook