potassium 4-(3-oxobutanoylamino)benzenesulfonate

C10H10KNO5S — CID 23674215

IUPACpotassium 4-(3-oxobutanoylamino)benzenesulfonate
SMILESCC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H11NO5S.K/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
InChIKeyFNLKZYBTJKUMQM-UHFFFAOYSA-M
MW295.36 g/mol
LogP-2.49
Rot. Bonds4

About potassium 4-(3-oxobutanoylamino)benzenesulfonate

potassium 4-(3-oxobutanoylamino)benzenesulfonate (PubChem CID 23674215) has the molecular formula C10H10KNO5S and a molecular weight of 295.36 g/mol. Its IUPAC name is potassium 4-(3-oxobutanoylamino)benzenesulfonate.

Molecular Properties

Compound Namepotassium 4-(3-oxobutanoylamino)benzenesulfonate
PubChem CID23674215
Molecular FormulaC10H10KNO5S
Molecular Weight295.36 g/mol
Exact Mass294.99
IUPAC Namepotassium 4-(3-oxobutanoylamino)benzenesulfonate
SMILESCC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C10H11NO5S.K/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
InChIKeyFNLKZYBTJKUMQM-UHFFFAOYSA-M
XLogP-2.49
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-2.49
H-Bond Donors ≤ 51
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 potassium 4-(3-oxobutanoylamino)benzenesulfonate?
The IUPAC name of potassium 4-(3-oxobutanoylamino)benzenesulfonate (CID 23674215) is potassium 4-(3-oxobutanoylamino)benzenesulfonate.
What is the SMILES notation for potassium 4-(3-oxobutanoylamino)benzenesulfonate?
The canonical SMILES for potassium 4-(3-oxobutanoylamino)benzenesulfonate is CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-(3-oxobutanoylamino)benzenesulfonate?
The InChIKey is FNLKZYBTJKUMQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO5S.K/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.
What are the key properties of potassium 4-(3-oxobutanoylamino)benzenesulfonate?
potassium 4-(3-oxobutanoylamino)benzenesulfonate has a molecular weight of 295.36 g/mol, XLogP of -2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(3-oxobutanoylamino)benzenesulfonate is sourced from PubChem (CID 23674215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).