lithium prop-2-enyl sulfate

C3H5LiO4S — CID 87403119

IUPAClithium prop-2-enyl sulfate
SMILESC=CCOS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H6O4S.Li/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1
InChIKeyKRPLLEPNPFBBFT-UHFFFAOYSA-M
MW144.08 g/mol
LogP-3.35
Rot. Bonds3

About lithium prop-2-enyl sulfate

lithium prop-2-enyl sulfate (PubChem CID 87403119) has the molecular formula C3H5LiO4S and a molecular weight of 144.08 g/mol. Its IUPAC name is lithium prop-2-enyl sulfate.

Molecular Properties

Compound Namelithium prop-2-enyl sulfate
PubChem CID87403119
Molecular FormulaC3H5LiO4S
Molecular Weight144.08 g/mol
Exact Mass144.01
IUPAC Namelithium prop-2-enyl sulfate
SMILESC=CCOS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H6O4S.Li/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1
InChIKeyKRPLLEPNPFBBFT-UHFFFAOYSA-M
XLogP-3.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.08
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium prop-2-enyl sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium prop-2-enyl sulfate?
The IUPAC name of lithium prop-2-enyl sulfate (CID 87403119) is lithium prop-2-enyl sulfate.
What is the SMILES notation for lithium prop-2-enyl sulfate?
The canonical SMILES for lithium prop-2-enyl sulfate is C=CCOS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium prop-2-enyl sulfate?
The InChIKey is KRPLLEPNPFBBFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O4S.Li/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1.
What are the key properties of lithium prop-2-enyl sulfate?
lithium prop-2-enyl sulfate has a molecular weight of 144.08 g/mol, XLogP of -3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium prop-2-enyl sulfate is sourced from PubChem (CID 87403119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).