2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid

C9H16FNO4S — CID 139293236

IUPAC2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid
SMILESCCC(F)(C(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H16FNO4S/c1-2-9(10,16(13,14)15)8(12)11-6-4-3-5-7-11/h2-7H2,1H3,(H,13,14,15)
InChIKeyYHBBJQLAVFVOIP-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.96
Rot. Bonds3

About 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid

2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid (PubChem CID 139293236) has the molecular formula C9H16FNO4S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid
PubChem CID139293236
Molecular FormulaC9H16FNO4S
Molecular Weight253.29 g/mol
Exact Mass253.08
IUPAC Name2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid
SMILESCCC(F)(C(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H16FNO4S/c1-2-9(10,16(13,14)15)8(12)11-6-4-3-5-7-11/h2-7H2,1H3,(H,13,14,15)
InChIKeyYHBBJQLAVFVOIP-UHFFFAOYSA-N
XLogP0.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.96
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 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid?
The IUPAC name of 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid (CID 139293236) is 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid.
What is the SMILES notation for 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid?
The canonical SMILES for 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid is CCC(F)(C(=O)N1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid?
The InChIKey is YHBBJQLAVFVOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO4S/c1-2-9(10,16(13,14)15)8(12)11-6-4-3-5-7-11/h2-7H2,1H3,(H,13,14,15).
What are the key properties of 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid?
2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid has a molecular weight of 253.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-oxo-1-piperidin-1-ylbutane-2-sulfonic acid is sourced from PubChem (CID 139293236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).