2-(4-fluorophenyl)ethynesulfonyl chloride

C8H4ClFO2S — CID 117265337

IUPAC2-(4-fluorophenyl)ethynesulfonyl chloride
SMILESO=S(=O)(Cl)C#Cc1ccc(F)cc1
InChIInChI=1S/C8H4ClFO2S/c9-13(11,12)6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyMBDYAJNBIBJVQB-UHFFFAOYSA-N
MW218.64 g/mol
LogP1.70
Rot. Bonds

About 2-(4-fluorophenyl)ethynesulfonyl chloride

2-(4-fluorophenyl)ethynesulfonyl chloride (PubChem CID 117265337) has the molecular formula C8H4ClFO2S and a molecular weight of 218.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethynesulfonyl chloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethynesulfonyl chloride
PubChem CID117265337
Molecular FormulaC8H4ClFO2S
Molecular Weight218.64 g/mol
Exact Mass217.96
IUPAC Name2-(4-fluorophenyl)ethynesulfonyl chloride
SMILESO=S(=O)(Cl)C#Cc1ccc(F)cc1
InChIInChI=1S/C8H4ClFO2S/c9-13(11,12)6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyMBDYAJNBIBJVQB-UHFFFAOYSA-N
XLogP1.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)ethynesulfonyl chloride 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 2-(4-fluorophenyl)ethynesulfonyl chloride?
The IUPAC name of 2-(4-fluorophenyl)ethynesulfonyl chloride (CID 117265337) is 2-(4-fluorophenyl)ethynesulfonyl chloride.
What is the SMILES notation for 2-(4-fluorophenyl)ethynesulfonyl chloride?
The canonical SMILES for 2-(4-fluorophenyl)ethynesulfonyl chloride is O=S(=O)(Cl)C#Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)ethynesulfonyl chloride?
The InChIKey is MBDYAJNBIBJVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFO2S/c9-13(11,12)6-5-7-1-3-8(10)4-2-7/h1-4H.
What are the key properties of 2-(4-fluorophenyl)ethynesulfonyl chloride?
2-(4-fluorophenyl)ethynesulfonyl chloride has a molecular weight of 218.64 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethynesulfonyl chloride is sourced from PubChem (CID 117265337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).