(4-acetylphenyl) pyridine-3-sulfonate

C13H11NO4S — CID 60548921

IUPAC(4-acetylphenyl) pyridine-3-sulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C13H11NO4S/c1-10(15)11-4-6-12(7-5-11)18-19(16,17)13-3-2-8-14-9-13/h2-9H,1H3
InChIKeyUJUVQBAOHRXKLX-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.05
Rot. Bonds4

About (4-acetylphenyl) pyridine-3-sulfonate

(4-acetylphenyl) pyridine-3-sulfonate (PubChem CID 60548921) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is (4-acetylphenyl) pyridine-3-sulfonate.

Molecular Properties

Compound Name(4-acetylphenyl) pyridine-3-sulfonate
PubChem CID60548921
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name(4-acetylphenyl) pyridine-3-sulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C13H11NO4S/c1-10(15)11-4-6-12(7-5-11)18-19(16,17)13-3-2-8-14-9-13/h2-9H,1H3
InChIKeyUJUVQBAOHRXKLX-UHFFFAOYSA-N
XLogP2.05
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-acetylphenyl) pyridine-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-pyridin-3-yloxyphenyl)ethanone
CID 3016094
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(3-iodophenyl) pyridine-3-sulfonate
CID 60548770
(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
CID 26946032
4-acetyl-N-pyridin-3-ylbenzenesulfonamide
CID 22750329
ethyl pyridine-3-sulfonate
CID 156789856
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
potassium (4-acetylphenyl) sulfate
CID 23679874
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
N-(4-acetylphenyl)-N'-pyridin-3-yloxamide
CID 108514790
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
formonitrile;1-pyridin-3-ylethanone
CID 174750729

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) pyridine-3-sulfonate?
The IUPAC name of (4-acetylphenyl) pyridine-3-sulfonate (CID 60548921) is (4-acetylphenyl) pyridine-3-sulfonate.
What is the SMILES notation for (4-acetylphenyl) pyridine-3-sulfonate?
The canonical SMILES for (4-acetylphenyl) pyridine-3-sulfonate is CC(=O)c1ccc(OS(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of (4-acetylphenyl) pyridine-3-sulfonate?
The InChIKey is UJUVQBAOHRXKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-10(15)11-4-6-12(7-5-11)18-19(16,17)13-3-2-8-14-9-13/h2-9H,1H3.
What are the key properties of (4-acetylphenyl) pyridine-3-sulfonate?
(4-acetylphenyl) pyridine-3-sulfonate has a molecular weight of 277.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) pyridine-3-sulfonate is sourced from PubChem (CID 60548921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).