3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate

C8H7FO4S — CID 18915629

IUPAC3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#Cc1ccc(F)o1
InChIInChI=1S/C8H7FO4S/c1-14(10,11)12-6-2-3-7-4-5-8(9)13-7/h4-5H,6H2,1H3
InChIKeyJYMYIUUSPAJHLE-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.75
Rot. Bonds2

About 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate

3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate (PubChem CID 18915629) has the molecular formula C8H7FO4S and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate.

Molecular Properties

Compound Name3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate
PubChem CID18915629
Molecular FormulaC8H7FO4S
Molecular Weight218.20 g/mol
Exact Mass218.00
IUPAC Name3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#Cc1ccc(F)o1
InChIInChI=1S/C8H7FO4S/c1-14(10,11)12-6-2-3-7-4-5-8(9)13-7/h4-5H,6H2,1H3
InChIKeyJYMYIUUSPAJHLE-UHFFFAOYSA-N
XLogP0.75
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate 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 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate?
The IUPAC name of 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate (CID 18915629) is 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate.
What is the SMILES notation for 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate?
The canonical SMILES for 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate is CS(=O)(=O)OCC#Cc1ccc(F)o1.
What is the InChIKey of 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate?
The InChIKey is JYMYIUUSPAJHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO4S/c1-14(10,11)12-6-2-3-7-4-5-8(9)13-7/h4-5H,6H2,1H3.
What are the key properties of 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate?
3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate has a molecular weight of 218.20 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate is sourced from PubChem (CID 18915629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).