Acetoacetanilide-4-sulfonic Acid Sodium Salt - CAS 63503-98-0
Catalog: |
BB075599 |
Product Name: |
Acetoacetanilide-4-sulfonic Acid Sodium Salt |
CAS: |
63503-98-0 |
Synonyms: |
Benzenesulfonic acid, 4-((1,3-dioxobutyl)amino)-, labeled with carbon-14, monosodium salt; Sodium 4-(3-oxobutanamido)benzene-1-sulfonate; 4-(Acetoacetylamino)benzenesulfonic acid sodium salt |
IUPAC Name: | sodium4-(3-oxobutanoylamino)benzenesulfonate |
Molecular Weight: | 279.24 |
Molecular Formula: | C10H10NNaO5S |
Canonical SMILES: | CC(=O)CC(=O)NC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+] |
InChI: | InChI=1S/C10H11NO5S.Na/c1-7(12)6-10(13)11-8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,11,13)(H,14,15,16)/q+1/p-1 |
InChI Key: | NOBCJZCJYXNHJB-UHFFFAOYSA-M |
Complexity: | 395 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 279.01773788 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 279.01773788 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 112Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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