1-(2-fluorophenyl)ethyl methanesulfonate

C9H11FO3S — CID 11183555

IUPAC1-(2-fluorophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccccc1F
InChIInChI=1S/C9H11FO3S/c1-7(13-14(2,11)12)8-5-3-4-6-9(8)10/h3-7H,1-2H3
InChIKeyDJAYTRUYPATMEB-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.86
Rot. Bonds3

About 1-(2-fluorophenyl)ethyl methanesulfonate

1-(2-fluorophenyl)ethyl methanesulfonate (PubChem CID 11183555) has the molecular formula C9H11FO3S and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(2-fluorophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2-fluorophenyl)ethyl methanesulfonate
PubChem CID11183555
Molecular FormulaC9H11FO3S
Molecular Weight218.25 g/mol
Exact Mass218.04
IUPAC Name1-(2-fluorophenyl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccccc1F
InChIInChI=1S/C9H11FO3S/c1-7(13-14(2,11)12)8-5-3-4-6-9(8)10/h3-7H,1-2H3
InChIKeyDJAYTRUYPATMEB-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.86
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 1-(2-fluorophenyl)ethyl methanesulfonate?
The IUPAC name of 1-(2-fluorophenyl)ethyl methanesulfonate (CID 11183555) is 1-(2-fluorophenyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2-fluorophenyl)ethyl methanesulfonate?
The canonical SMILES for 1-(2-fluorophenyl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)ethyl methanesulfonate?
The InChIKey is DJAYTRUYPATMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3S/c1-7(13-14(2,11)12)8-5-3-4-6-9(8)10/h3-7H,1-2H3.
What are the key properties of 1-(2-fluorophenyl)ethyl methanesulfonate?
1-(2-fluorophenyl)ethyl methanesulfonate has a molecular weight of 218.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)ethyl methanesulfonate is sourced from PubChem (CID 11183555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).