1-(1-fluoroethoxy)ethanesulfonic acid

C4H9FO4S — CID 87534731

IUPAC1-(1-fluoroethoxy)ethanesulfonic acid
SMILESCC(F)OC(C)S(=O)(=O)O
InChIInChI=1S/C4H9FO4S/c1-3(5)9-4(2)10(6,7)8/h3-4H,1-2H3,(H,6,7,8)
InChIKeyZSWQWJIXKNZLNN-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.55
Rot. Bonds3

About 1-(1-fluoroethoxy)ethanesulfonic acid

1-(1-fluoroethoxy)ethanesulfonic acid (PubChem CID 87534731) has the molecular formula C4H9FO4S and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-(1-fluoroethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1-fluoroethoxy)ethanesulfonic acid
PubChem CID87534731
Molecular FormulaC4H9FO4S
Molecular Weight172.18 g/mol
Exact Mass172.02
IUPAC Name1-(1-fluoroethoxy)ethanesulfonic acid
SMILESCC(F)OC(C)S(=O)(=O)O
InChIInChI=1S/C4H9FO4S/c1-3(5)9-4(2)10(6,7)8/h3-4H,1-2H3,(H,6,7,8)
InChIKeyZSWQWJIXKNZLNN-UHFFFAOYSA-N
XLogP0.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoroethoxy)ethanesulfonic acid?
The IUPAC name of 1-(1-fluoroethoxy)ethanesulfonic acid (CID 87534731) is 1-(1-fluoroethoxy)ethanesulfonic acid.
What is the SMILES notation for 1-(1-fluoroethoxy)ethanesulfonic acid?
The canonical SMILES for 1-(1-fluoroethoxy)ethanesulfonic acid is CC(F)OC(C)S(=O)(=O)O.
What is the InChIKey of 1-(1-fluoroethoxy)ethanesulfonic acid?
The InChIKey is ZSWQWJIXKNZLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FO4S/c1-3(5)9-4(2)10(6,7)8/h3-4H,1-2H3,(H,6,7,8).
What are the key properties of 1-(1-fluoroethoxy)ethanesulfonic acid?
1-(1-fluoroethoxy)ethanesulfonic acid has a molecular weight of 172.18 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoroethoxy)ethanesulfonic acid is sourced from PubChem (CID 87534731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).