1-fluoroethyl methanesulfonate

C3H7FO3S — CID 21114842

IUPAC1-fluoroethyl methanesulfonate
SMILESCC(F)OS(C)(=O)=O
InChIInChI=1S/C3H7FO3S/c1-3(4)7-8(2,5)6/h3H,1-2H3
InChIKeyAKWJMYBXMJGUAX-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.28
Rot. Bonds2

About 1-fluoroethyl methanesulfonate

1-fluoroethyl methanesulfonate (PubChem CID 21114842) has the molecular formula C3H7FO3S and a molecular weight of 142.15 g/mol. Its IUPAC name is 1-fluoroethyl methanesulfonate.

Molecular Properties

Compound Name1-fluoroethyl methanesulfonate
PubChem CID21114842
Molecular FormulaC3H7FO3S
Molecular Weight142.15 g/mol
Exact Mass142.01
IUPAC Name1-fluoroethyl methanesulfonate
SMILESCC(F)OS(C)(=O)=O
InChIInChI=1S/C3H7FO3S/c1-3(4)7-8(2,5)6/h3H,1-2H3
InChIKeyAKWJMYBXMJGUAX-UHFFFAOYSA-N
XLogP0.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.28
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-fluoroethyl methanesulfonate?
The IUPAC name of 1-fluoroethyl methanesulfonate (CID 21114842) is 1-fluoroethyl methanesulfonate.
What is the SMILES notation for 1-fluoroethyl methanesulfonate?
The canonical SMILES for 1-fluoroethyl methanesulfonate is CC(F)OS(C)(=O)=O.
What is the InChIKey of 1-fluoroethyl methanesulfonate?
The InChIKey is AKWJMYBXMJGUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7FO3S/c1-3(4)7-8(2,5)6/h3H,1-2H3.
What are the key properties of 1-fluoroethyl methanesulfonate?
1-fluoroethyl methanesulfonate has a molecular weight of 142.15 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl methanesulfonate is sourced from PubChem (CID 21114842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).