Sodium 4-chloro-3-nitrobenzenesulfonate

C₆H₃ClNNaO₅SCAS 17691-19-9259.59 g/mol

Open in Covalent MOL file

Aryl halide Nitro Sulfonic acid

Properties

Molecular formula: C₆H₃ClNNaO₅S
Molar mass: 259.59 g/mol
Exact mass: 258.9318 Da
logP: 1.11Crippen estimate
Polar surface area: 97.5 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Identifiers

CAS number

17691-19-9

SMILES

[O-][N+](=O)c1cc(S([O-])(=O)=O)ccc1Cl.[Na+]

InChIKey

IEWHXNIULUIIPK-UHFFFAOYSA-N

InChI

InChI=1S/C6H4ClNO5S.Na/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

3 names

Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1)
Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt
Sodium 1-chloro-2-nitrobenzene-4-sulfonate

Work with Sodium 4-chloro-3-nitrobenzenesulfonate

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

Sodium 2-nitroaniline-4-sulfonate5042-33-166 % similar 4-Chloro-3-nitrobenzenesulfonyl chloride97-08-565 % similar 4-Chloro-3-nitrobenzenesulfonic acid121-18-663 % similar 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene97-07-463 % similar 4-Chloro-3-nitrobenzenesulfonamide97-09-663 % similar Nitrol S127-68-459 % similar 4-Bromo-1-chloro-2-nitrobenzene16588-24-255 % similar 1,4-Dichloro-2-nitrobenzene89-61-254 % similar

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

Same formula

2-Chloro-5-nitrobenzenesulfonic acid sodium salt946-30-5

Elsewhere

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