8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid

C15H15NO7S — CID 88779581

IUPAC8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.NC(=O)c1cccc2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C11H9NO4S.C4H6O3/c12-11(13)9-3-1-2-7-4-5-8(6-10(7)9)17(14,15)16;1-3(5)2-4(6)7/h1-6H,(H2,12,13)(H,14,15,16);2H2,1H3,(H,6,7)
InChIKeyQBXDFTXRFKRWTK-UHFFFAOYSA-N
MW353.35 g/mol
LogP1.24
Rot. Bonds4

About 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid

8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid (PubChem CID 88779581) has the molecular formula C15H15NO7S and a molecular weight of 353.35 g/mol. Its IUPAC name is 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid.

Molecular Properties

Compound Name8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid
PubChem CID88779581
Molecular FormulaC15H15NO7S
Molecular Weight353.35 g/mol
Exact Mass353.06
IUPAC Name8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.NC(=O)c1cccc2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C11H9NO4S.C4H6O3/c12-11(13)9-3-1-2-7-4-5-8(6-10(7)9)17(14,15)16;1-3(5)2-4(6)7/h1-6H,(H2,12,13)(H,14,15,16);2H2,1H3,(H,6,7)
InChIKeyQBXDFTXRFKRWTK-UHFFFAOYSA-N
XLogP1.24
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid?
The IUPAC name of 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid (CID 88779581) is 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid.
What is the SMILES notation for 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid?
The canonical SMILES for 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid is CC(=O)CC(=O)O.NC(=O)c1cccc2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid?
The InChIKey is QBXDFTXRFKRWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S.C4H6O3/c12-11(13)9-3-1-2-7-4-5-8(6-10(7)9)17(14,15)16;1-3(5)2-4(6)7/h1-6H,(H2,12,13)(H,14,15,16);2H2,1H3,(H,6,7).
What are the key properties of 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid?
8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid has a molecular weight of 353.35 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbamoylnaphthalene-2-sulfonic acid;3-oxobutanoic acid is sourced from PubChem (CID 88779581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).