3-Acetoacetylamino-4-methoxytoluene-6-sulfonic acid ammonium salt

C₁₂H₁₈N₂O₆SCAS 72705-22-7318.34 g/mol

Open in Covalent MOL file

Amide Ether Ketone Sulfonic acid

Properties

Molecular formula: C₁₂H₁₈N₂O₆S
Molar mass: 318.34 g/mol
Exact mass: 318.0886 Da
logP: 1.33Crippen estimate
Polar surface area: 144.8 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 5

Identifiers

CAS number

72705-22-7

SMILES

COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)CC(C)=O.N

InChIKey

ZPDRZMNAFLBUOA-UHFFFAOYSA-N

InChI

InChI=1S/C12H15NO6S.H3N/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18;/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18);1H3

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

Names and synonyms

2 names

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

Work with 3-Acetoacetylamino-4-methoxytoluene-6-sulfonic acid ammonium 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

Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, sodium salt (1:1)133167-77-867 % similar Cresidinesulfonic acid6471-78-947 % similar Naphtanilide G91-96-344 % similar N-(4-Chloro-2-methylphenyl)-3-oxobutanamide20139-55-342 % similar N-(4-Methoxyphenyl)-3-oxobutanamide5437-98-940 % similar 2-Amino-5-methoxy-1,4-benzenedisulfonic acid27327-48-637 % similar 5-Amino-2-methoxybenzenesulfonic acid6470-17-336 % similar N,N′-1,4-Phenylenebis[3-oxobutanamide]24731-73-535 % similar

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

Elsewhere

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