1-(fluoromethoxy)ethanesulfonic acid

C3H7FO4S — CID 87450678

IUPAC1-(fluoromethoxy)ethanesulfonic acid
SMILESCC(OCF)S(=O)(=O)O
InChIInChI=1S/C3H7FO4S/c1-3(8-2-4)9(5,6)7/h3H,2H2,1H3,(H,5,6,7)
InChIKeyDPAHVHYUZDJZFL-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.16
Rot. Bonds3

About 1-(fluoromethoxy)ethanesulfonic acid

1-(fluoromethoxy)ethanesulfonic acid (PubChem CID 87450678) has the molecular formula C3H7FO4S and a molecular weight of 158.15 g/mol. Its IUPAC name is 1-(fluoromethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1-(fluoromethoxy)ethanesulfonic acid
PubChem CID87450678
Molecular FormulaC3H7FO4S
Molecular Weight158.15 g/mol
Exact Mass158.00
IUPAC Name1-(fluoromethoxy)ethanesulfonic acid
SMILESCC(OCF)S(=O)(=O)O
InChIInChI=1S/C3H7FO4S/c1-3(8-2-4)9(5,6)7/h3H,2H2,1H3,(H,5,6,7)
InChIKeyDPAHVHYUZDJZFL-UHFFFAOYSA-N
XLogP0.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.16
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-(fluoromethoxy)ethanesulfonic acid?
The IUPAC name of 1-(fluoromethoxy)ethanesulfonic acid (CID 87450678) is 1-(fluoromethoxy)ethanesulfonic acid.
What is the SMILES notation for 1-(fluoromethoxy)ethanesulfonic acid?
The canonical SMILES for 1-(fluoromethoxy)ethanesulfonic acid is CC(OCF)S(=O)(=O)O.
What is the InChIKey of 1-(fluoromethoxy)ethanesulfonic acid?
The InChIKey is DPAHVHYUZDJZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7FO4S/c1-3(8-2-4)9(5,6)7/h3H,2H2,1H3,(H,5,6,7).
What are the key properties of 1-(fluoromethoxy)ethanesulfonic acid?
1-(fluoromethoxy)ethanesulfonic acid has a molecular weight of 158.15 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethoxy)ethanesulfonic acid is sourced from PubChem (CID 87450678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).