TOOS sodium salt

C12H18NNaO4SCAS 82692-93-1295.33 g/mol

Open in Covalent MOL file
NHOSO−OONa+
AlcoholSulfonic acidTertiary amine

Properties

Molecular formula
C12H18NNaO4S
Molar mass
295.33 g/mol
Exact mass
295.0854 Da
logP
0.69Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
82692-93-1
SMILES
CCN(CC(O)CS([O-])(=O)=O)c1cccc(C)c1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

4 names
  • 1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-2-hydroxy-, sodium salt (1:1)
  • 1-Propanesulfonic acid, 3-[ethyl(3-methylphenyl)amino]-2-hydroxy-, monosodium salt
  • N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3-methylaniline sodium salt
  • Sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropanesulfonate

Work with TOOS sodium salt

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 3-[(3,5-dimethylphenyl)ethylamino]-2-hydroxy-1-propanesulfonate (1:1)82692-97-580 % similar Sodium 3-(ethyl(3-methoxyphenyl)amino)-2-hydroxypropane-1-sulfonate dihydrate82692-96-469 % similar Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate40567-80-463 % similar N,N-Diethyl-m-toluidine91-67-849 % similar Sodium 3-(ethyl(phenyl)amino)propane-1-sulfonate82611-85-646 % similar 3-Methyl-N-ethyl-N-(β-hydroxyethyl)aniline91-88-345 % similar Espas82611-88-944 % similar N-Ethyl-N-(3-methylphenyl)benzenemethanamine119-94-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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