chempirical

4-Chloro-3-nitrobenzenesulfonic acid

C6H4ClNO5SCAS 121-18-6237.61 g/mol

Open in Covalent MOL file
ON+O−SOOHOCl
Aryl halideNitroSulfonic acid

Properties

Molecular formula
C6H4ClNO5S
Molar mass
237.61 g/mol
Exact mass
236.9499 Da
Melting point
114–115 °C
logP
1.49Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
121-18-6
SMILES
O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Cl
InChIKey
RPKWNMFDAOACCX-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,(H,11,12,13)

Weigh it out

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

Names and synonyms

6 names
  • Benzenesulfonic acid, 4-chloro-3-nitro-
  • o-Nitrochlorobenzene-p-sulfonic acid
  • 2-Nitrochlorobenzene-4-sulfonic acid
  • 1-Chloro-2-nitrobenzene-4-sulfonic acid
  • 3-Nitro-4-chlorobenzenesulfonic acid
  • NSC 7827

Work with 4-Chloro-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

4-Chloro-3-nitrobenzenesulfonyl chloride97-08-567 % similar 4-Amino-3-nitrobenzenesulfonic acid616-84-265 % similar 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-465 % similar 4-Chloro-3-nitrobenzenesulfonamide97-09-665 % similar Sodium 4-chloro-3-nitrobenzenesulfonate17691-19-963 % similar 3-Nitrobenzenesulfonic acid98-47-557 % similar 4-Chloro-3-nitrophenol610-78-656 % similar Flavianic acid483-84-156 % similar

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

Same formula

2-Chloro-5-nitrobenzenesulfonic acid96-73-1

Elsewhere

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