potassium propyl sulfate

C3H7KO4S — CID 23545356

IUPACpotassium propyl sulfate
SMILESCCCOS(=O)(=O)[O-].[K+]
InChIInChI=1S/C3H8O4S.K/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyWYXSFEFSJZFQAT-UHFFFAOYSA-M
MW178.25 g/mol
LogP-3.12
Rot. Bonds3

About potassium propyl sulfate

potassium propyl sulfate (PubChem CID 23545356) has the molecular formula C3H7KO4S and a molecular weight of 178.25 g/mol. Its IUPAC name is potassium propyl sulfate.

Molecular Properties

Compound Namepotassium propyl sulfate
PubChem CID23545356
Molecular FormulaC3H7KO4S
Molecular Weight178.25 g/mol
Exact Mass177.97
IUPAC Namepotassium propyl sulfate
SMILESCCCOS(=O)(=O)[O-].[K+]
InChIInChI=1S/C3H8O4S.K/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyWYXSFEFSJZFQAT-UHFFFAOYSA-M
XLogP-3.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium propyl sulfate 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

Sulfuric acid, dipropyl ester
CID 69015
Sulfuric acid, monoethyl ester, potassium salt (1:1)
CID 23680282
Ethyl sulfate anion
CID 3804841
Sulfuric acid, monopropyl ester, sodium salt (1:1)
CID 23677965
Ethyl sulfate;hydron
CID 57448826
Fluoro propyl sulfate
CID 155182826
Fluoro propoxy sulfate
CID 172685802
Propio-sulfate
CID 129717899
Potassium propyl hydrogen sulfate
CID 24180774
Propan-2-yl sulfate
CID 3824413
CID 4496939
CID 4496939
Methyl propyl sulfate
CID 13667515

Frequently Asked Questions

What is the IUPAC name of potassium propyl sulfate?
The IUPAC name of potassium propyl sulfate (CID 23545356) is potassium propyl sulfate.
What is the SMILES notation for potassium propyl sulfate?
The canonical SMILES for potassium propyl sulfate is CCCOS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium propyl sulfate?
The InChIKey is WYXSFEFSJZFQAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O4S.K/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1.
What are the key properties of potassium propyl sulfate?
potassium propyl sulfate has a molecular weight of 178.25 g/mol, XLogP of -3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium propyl sulfate is sourced from PubChem (CID 23545356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).