1-fluoro-2-morpholin-4-ylethanesulfonic acid

C6H12FNO4S — CID 54561398

IUPAC1-fluoro-2-morpholin-4-ylethanesulfonic acid
SMILESO=S(=O)(O)C(F)CN1CCOCC1
InChIInChI=1S/C6H12FNO4S/c7-6(13(9,10)11)5-8-1-3-12-4-2-8/h6H,1-5H2,(H,9,10,11)
InChIKeyZQULLQIFHNDRIJ-UHFFFAOYSA-N
MW213.23 g/mol
LogP-0.50
Rot. Bonds3

About 1-fluoro-2-morpholin-4-ylethanesulfonic acid

1-fluoro-2-morpholin-4-ylethanesulfonic acid (PubChem CID 54561398) has the molecular formula C6H12FNO4S and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-fluoro-2-morpholin-4-ylethanesulfonic acid.

Molecular Properties

Compound Name1-fluoro-2-morpholin-4-ylethanesulfonic acid
PubChem CID54561398
Molecular FormulaC6H12FNO4S
Molecular Weight213.23 g/mol
Exact Mass213.05
IUPAC Name1-fluoro-2-morpholin-4-ylethanesulfonic acid
SMILESO=S(=O)(O)C(F)CN1CCOCC1
InChIInChI=1S/C6H12FNO4S/c7-6(13(9,10)11)5-8-1-3-12-4-2-8/h6H,1-5H2,(H,9,10,11)
InChIKeyZQULLQIFHNDRIJ-UHFFFAOYSA-N
XLogP-0.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-2-morpholin-4-ylethanesulfonic acid?
The IUPAC name of 1-fluoro-2-morpholin-4-ylethanesulfonic acid (CID 54561398) is 1-fluoro-2-morpholin-4-ylethanesulfonic acid.
What is the SMILES notation for 1-fluoro-2-morpholin-4-ylethanesulfonic acid?
The canonical SMILES for 1-fluoro-2-morpholin-4-ylethanesulfonic acid is O=S(=O)(O)C(F)CN1CCOCC1.
What is the InChIKey of 1-fluoro-2-morpholin-4-ylethanesulfonic acid?
The InChIKey is ZQULLQIFHNDRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO4S/c7-6(13(9,10)11)5-8-1-3-12-4-2-8/h6H,1-5H2,(H,9,10,11).
What are the key properties of 1-fluoro-2-morpholin-4-ylethanesulfonic acid?
1-fluoro-2-morpholin-4-ylethanesulfonic acid has a molecular weight of 213.23 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-morpholin-4-ylethanesulfonic acid is sourced from PubChem (CID 54561398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).