potassium (4-acetylphenyl) sulfate

C8H7KO5S — CID 23679874

IUPACpotassium (4-acetylphenyl) sulfate
SMILESCC(=O)c1ccc(OS(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C8H8O5S.K/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyROAAZPXPHLVGPY-UHFFFAOYSA-M
MW254.30 g/mol
LogP-2.27
Rot. Bonds3

About potassium (4-acetylphenyl) sulfate

potassium (4-acetylphenyl) sulfate (PubChem CID 23679874) has the molecular formula C8H7KO5S and a molecular weight of 254.30 g/mol. Its IUPAC name is potassium (4-acetylphenyl) sulfate.

Molecular Properties

Compound Namepotassium (4-acetylphenyl) sulfate
PubChem CID23679874
Molecular FormulaC8H7KO5S
Molecular Weight254.30 g/mol
Exact Mass253.97
IUPAC Namepotassium (4-acetylphenyl) sulfate
SMILESCC(=O)c1ccc(OS(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C8H8O5S.K/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyROAAZPXPHLVGPY-UHFFFAOYSA-M
XLogP-2.27
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-2.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
sodium (4-propoxycarbonylphenyl) sulfate
CID 169445937
(4-acetylphenyl) 2-chloroethanesulfonate
CID 13193326
methyl N-(4-acetylphenoxy)sulfonylcarbamate
CID 100917262
(4-acetylphenyl) 2,6-dichlorobenzenesulfonate
CID 26946032
1-(4-sulfanyloxyphenyl)ethanone
CID 87171019
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
1-(4-acetylphenyl)ethanone;methane
CID 159515104
potassium (4-phenylphenyl) sulfate
CID 102018803
1-[4-(methylsulfonylmethoxy)phenyl]ethanone
CID 175083544
(4-acetylphenyl) 5-bromothiophene-2-sulfonate
CID 26946052
methanesulfonic acid;1-[4-(4-methylphenoxy)phenyl]ethanone
CID 90969067

Frequently Asked Questions

What is the IUPAC name of potassium (4-acetylphenyl) sulfate?
The IUPAC name of potassium (4-acetylphenyl) sulfate (CID 23679874) is potassium (4-acetylphenyl) sulfate.
What is the SMILES notation for potassium (4-acetylphenyl) sulfate?
The canonical SMILES for potassium (4-acetylphenyl) sulfate is CC(=O)c1ccc(OS(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium (4-acetylphenyl) sulfate?
The InChIKey is ROAAZPXPHLVGPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O5S.K/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12;/h2-5H,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of potassium (4-acetylphenyl) sulfate?
potassium (4-acetylphenyl) sulfate has a molecular weight of 254.30 g/mol, XLogP of -2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (4-acetylphenyl) sulfate is sourced from PubChem (CID 23679874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).