2-fluoroethyl phenylmethanesulfonate

C9H11FO3S — CID 87064118

IUPAC2-fluoroethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCCF
InChIInChI=1S/C9H11FO3S/c10-6-7-13-14(11,12)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyXBAREMNLMPUGPL-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.50
Rot. Bonds5

About 2-fluoroethyl phenylmethanesulfonate

2-fluoroethyl phenylmethanesulfonate (PubChem CID 87064118) has the molecular formula C9H11FO3S and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-fluoroethyl phenylmethanesulfonate.

Molecular Properties

Compound Name2-fluoroethyl phenylmethanesulfonate
PubChem CID87064118
Molecular FormulaC9H11FO3S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Name2-fluoroethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCCF
InChIInChI=1S/C9H11FO3S/c10-6-7-13-14(11,12)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyXBAREMNLMPUGPL-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoroethyl phenylmethanesulfonate 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-fluoroethyl phenylmethanesulfonate?
The IUPAC name of 2-fluoroethyl phenylmethanesulfonate (CID 87064118) is 2-fluoroethyl phenylmethanesulfonate.
What is the SMILES notation for 2-fluoroethyl phenylmethanesulfonate?
The canonical SMILES for 2-fluoroethyl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OCCF.
What is the InChIKey of 2-fluoroethyl phenylmethanesulfonate?
The InChIKey is XBAREMNLMPUGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3S/c10-6-7-13-14(11,12)8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2-fluoroethyl phenylmethanesulfonate?
2-fluoroethyl phenylmethanesulfonate has a molecular weight of 218.25 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl phenylmethanesulfonate is sourced from PubChem (CID 87064118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).