chempirical

Sodium 2-amino-4-chloro-5-methylbenzenesulfonate

C7H7ClNNaO3SCAS 6627-59-4243.64 g/mol

Open in Covalent MOL file
SO−OONH2ClNa+
Aryl halidePrimary amineSulfonic acid

Properties

Molecular formula
C7H7ClNNaO3S
Molar mass
243.64 g/mol
Exact mass
242.9733 Da
logP
1.10Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Identifiers

CAS number
6627-59-4
SMILES
Cc1cc(S([O-])(=O)=O)c(N)cc1Cl.[Na+]
InChIKey
OSSZFTJQTIEJDM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClNO3S.Na/c1-4-2-7(13(10,11)12)6(9)3-5(4)8;/h2-3H,9H2,1H3,(H,10,11,12);

Weigh it out

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

Names and synonyms

4 names
  • Benzenesulfonic acid, 2-amino-4-chloro-5-methyl-, sodium salt (1:1)
  • Benzenesulfonic acid, 2-amino-4-chloro-5-methyl-, monosodium salt
  • m-Toluenesulfonic acid, 6-amino-4-chloro-, monosodium salt
  • Sodium 2-chloro-4-aminotoluene-5-sulfonate

Work with Sodium 2-amino-4-chloro-5-methylbenzenesulfonate

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-Amino-4-chloro-5-methylbenzenesulfonic acid88-51-762 % similar C Amine88-53-954 % similar Sodium 2,4-diaminobenzenesulfonate3177-22-851 % similar Sodium 2,4-dimethylaniline-6-sulfonate64501-85-550 % similar 5-Chloro-4-methyl-2-nitrobenzenamine7149-80-647 % similar Sodium 2,4-dimethylbenzenesulfonate827-21-446 % similar 2,4-Dichloro-5-methylbenzenesulfonyl chloride28286-86-446 % similar Potassium 2,4,5-trichlorobenzenesulfonate62625-17-646 % similar

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

Elsewhere

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