1-fluoroethyl ethanesulfonate

C4H9FO3S — CID 87625460

IUPAC1-fluoroethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)F
InChIInChI=1S/C4H9FO3S/c1-3-9(6,7)8-4(2)5/h4H,3H2,1-2H3
InChIKeyRCRZVWIUZGQSIR-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.67
Rot. Bonds3

About 1-fluoroethyl ethanesulfonate

1-fluoroethyl ethanesulfonate (PubChem CID 87625460) has the molecular formula C4H9FO3S and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-fluoroethyl ethanesulfonate.

Molecular Properties

Compound Name1-fluoroethyl ethanesulfonate
PubChem CID87625460
Molecular FormulaC4H9FO3S
Molecular Weight156.18 g/mol
Exact Mass156.03
IUPAC Name1-fluoroethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)F
InChIInChI=1S/C4H9FO3S/c1-3-9(6,7)8-4(2)5/h4H,3H2,1-2H3
InChIKeyRCRZVWIUZGQSIR-UHFFFAOYSA-N
XLogP0.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.67
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 ethanesulfonate?
The IUPAC name of 1-fluoroethyl ethanesulfonate (CID 87625460) is 1-fluoroethyl ethanesulfonate.
What is the SMILES notation for 1-fluoroethyl ethanesulfonate?
The canonical SMILES for 1-fluoroethyl ethanesulfonate is CCS(=O)(=O)OC(C)F.
What is the InChIKey of 1-fluoroethyl ethanesulfonate?
The InChIKey is RCRZVWIUZGQSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FO3S/c1-3-9(6,7)8-4(2)5/h4H,3H2,1-2H3.
What are the key properties of 1-fluoroethyl ethanesulfonate?
1-fluoroethyl ethanesulfonate has a molecular weight of 156.18 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl ethanesulfonate is sourced from PubChem (CID 87625460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).