1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid

C7H12FNO4S — CID 89457827

IUPAC1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid
SMILESO=C(C(F)S(=O)(=O)O)N1CCCCC1
InChIInChI=1S/C7H12FNO4S/c8-6(14(11,12)13)7(10)9-4-2-1-3-5-9/h6H,1-5H2,(H,11,12,13)
InChIKeyLHLWTUJZPXECJY-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.18
Rot. Bonds2

About 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid

1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid (PubChem CID 89457827) has the molecular formula C7H12FNO4S and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid.

Molecular Properties

Compound Name1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid
PubChem CID89457827
Molecular FormulaC7H12FNO4S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid
SMILESO=C(C(F)S(=O)(=O)O)N1CCCCC1
InChIInChI=1S/C7H12FNO4S/c8-6(14(11,12)13)7(10)9-4-2-1-3-5-9/h6H,1-5H2,(H,11,12,13)
InChIKeyLHLWTUJZPXECJY-UHFFFAOYSA-N
XLogP0.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.18
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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Related Compounds

1-fluoro-N-methyl-2-oxo-2-piperidin-1-ylethanesulfonamide
CID 118531083
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
(2R)-2-hydroxy-1-piperidin-1-ylpropan-1-one
CID 91806212
(2R)-1-(azocan-1-yl)-2-hydroxypropan-1-one
CID 130736139
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
2-chloro-3,3,3-trifluoro-1-piperidin-1-ylpropan-1-one
CID 2781253
(2R)-3,3,3-trifluoro-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 124582793
2-chloro-3-oxo-3-pyrrolidin-1-ylpropanoic acid
CID 175285259
2-(5-hydroxypentylamino)-1-piperidin-1-ylpropan-1-one
CID 113408435
(2S,3S)-1,2,3-tri(piperidin-1-yl)butan-1-one
CID 92573696
(2R,3S)-2-fluoro-3-hydroxy-1-pyrrolidin-1-ylpentan-1-one
CID 45080858
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43086548

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid?
The IUPAC name of 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid (CID 89457827) is 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid.
What is the SMILES notation for 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid?
The canonical SMILES for 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid is O=C(C(F)S(=O)(=O)O)N1CCCCC1.
What is the InChIKey of 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid?
The InChIKey is LHLWTUJZPXECJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO4S/c8-6(14(11,12)13)7(10)9-4-2-1-3-5-9/h6H,1-5H2,(H,11,12,13).
What are the key properties of 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid?
1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid has a molecular weight of 225.24 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-oxo-2-piperidin-1-ylethanesulfonic acid is sourced from PubChem (CID 89457827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).