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

C₁₂H₁₄NNaO₆SCAS 133167-77-8323.29 g/mol

Open in Covalent MOL file

Amide Ether Ketone Sulfonic 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 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 5

Identifiers

CAS number

133167-77-8

SMILES

COc1cc(S([O-])(=O)=O)c(C)cc1NC(=O)CC(C)=O.[Na+]

InChIKey

BLXXIGHGYWSNIA-UHFFFAOYSA-N

InChI

InChI=1S/C12H15NO6S.Na/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);

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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

Similar compounds

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

Elsewhere

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