2-(2-fluoroethoxy)ethyl ethanesulfonate

C6H13FO4S — CID 178166078

IUPAC2-(2-fluoroethoxy)ethyl ethanesulfonate
SMILESCCS(=O)(=O)OCCOCCF
InChIInChI=1S/C6H13FO4S/c1-2-12(8,9)11-6-5-10-4-3-7/h2-6H2,1H3
InChIKeyHISXQHYOJSHBAQ-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.34
Rot. Bonds7

About 2-(2-fluoroethoxy)ethyl ethanesulfonate

2-(2-fluoroethoxy)ethyl ethanesulfonate (PubChem CID 178166078) has the molecular formula C6H13FO4S and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-(2-fluoroethoxy)ethyl ethanesulfonate.

Molecular Properties

Compound Name2-(2-fluoroethoxy)ethyl ethanesulfonate
PubChem CID178166078
Molecular FormulaC6H13FO4S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Name2-(2-fluoroethoxy)ethyl ethanesulfonate
SMILESCCS(=O)(=O)OCCOCCF
InChIInChI=1S/C6H13FO4S/c1-2-12(8,9)11-6-5-10-4-3-7/h2-6H2,1H3
InChIKeyHISXQHYOJSHBAQ-UHFFFAOYSA-N
XLogP0.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethoxy)ethyl ethanesulfonate?
The IUPAC name of 2-(2-fluoroethoxy)ethyl ethanesulfonate (CID 178166078) is 2-(2-fluoroethoxy)ethyl ethanesulfonate.
What is the SMILES notation for 2-(2-fluoroethoxy)ethyl ethanesulfonate?
The canonical SMILES for 2-(2-fluoroethoxy)ethyl ethanesulfonate is CCS(=O)(=O)OCCOCCF.
What is the InChIKey of 2-(2-fluoroethoxy)ethyl ethanesulfonate?
The InChIKey is HISXQHYOJSHBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO4S/c1-2-12(8,9)11-6-5-10-4-3-7/h2-6H2,1H3.
What are the key properties of 2-(2-fluoroethoxy)ethyl ethanesulfonate?
2-(2-fluoroethoxy)ethyl ethanesulfonate has a molecular weight of 200.23 g/mol, XLogP of 0.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethoxy)ethyl ethanesulfonate is sourced from PubChem (CID 178166078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).