2-(4-fluorophenyl)ethyl methanesulfonate

C9H11FO3S — CID 15036433

IUPAC2-(4-fluorophenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(F)cc1
InChIInChI=1S/C9H11FO3S/c1-14(11,12)13-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2,1H3
InChIKeyBVHCCXBFHAXYPT-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.34
Rot. Bonds4

About 2-(4-fluorophenyl)ethyl methanesulfonate

2-(4-fluorophenyl)ethyl methanesulfonate (PubChem CID 15036433) has the molecular formula C9H11FO3S and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethyl methanesulfonate
PubChem CID15036433
Molecular FormulaC9H11FO3S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Name2-(4-fluorophenyl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc(F)cc1
InChIInChI=1S/C9H11FO3S/c1-14(11,12)13-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2,1H3
InChIKeyBVHCCXBFHAXYPT-UHFFFAOYSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)ethyl methanesulfonate?
The IUPAC name of 2-(4-fluorophenyl)ethyl methanesulfonate (CID 15036433) is 2-(4-fluorophenyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-fluorophenyl)ethyl methanesulfonate?
The canonical SMILES for 2-(4-fluorophenyl)ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)ethyl methanesulfonate?
The InChIKey is BVHCCXBFHAXYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3S/c1-14(11,12)13-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of 2-(4-fluorophenyl)ethyl methanesulfonate?
2-(4-fluorophenyl)ethyl methanesulfonate has a molecular weight of 218.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethyl methanesulfonate is sourced from PubChem (CID 15036433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).