Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, sodium salt (1:1)

C12H14NNaO6SCAS 133167-77-8323.29 g/mol

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OSO−OOHNOONa+
AmideEtherKetoneSulfonic acid

Properties

Molecular formula
C12H14NNaO6S
Molar mass
323.29 g/mol
Exact mass
323.0440 Da
logP
0.79Crippen estimate
Polar surface area
109.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5

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
133167-77-8
SMILES
COc1cc(S([O-])(=O)=O)c(C)cc1NC(=O)CC(C)=O.[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

1 names
  • Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, monosodium salt

Work with Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, sodium salt (1:1)

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-Acetoacetylamino-4-methoxytoluene-6-sulfonic acid ammonium salt72705-22-7Salt

Similar compounds

N-Acetoacetyl cresidine85968-72-554 % similar 4,4'-Bis(o-acetoacetotoluidide)91-96-345 % similar N-(4-Chloro-2-methylphenyl)-3-oxobutanamide20139-55-342 % similar N-(4-Methoxyphenyl)-3-oxobutanamide5437-98-940 % similar Benzophenone 976656-36-539 % similar Allura red AC25956-17-639 % similar N,N′-1,4-Phenylenebis[3-oxobutanamide]24731-73-536 % similar Sodium 2,4-dimethylbenzenesulfonate827-21-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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