1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid

C8H16FNO3S — CID 162768604

IUPAC1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid
SMILESCC(CN1CCCC(F)C1)S(=O)(=O)O
InChIInChI=1S/C8H16FNO3S/c1-7(14(11,12)13)5-10-4-2-3-8(9)6-10/h7-8H,2-6H2,1H3,(H,11,12,13)
InChIKeyBEEUJABGELNAOL-UHFFFAOYSA-N
MW225.28 g/mol
LogP0.70
Rot. Bonds3

About 1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid

1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid (PubChem CID 162768604) has the molecular formula C8H16FNO3S and a molecular weight of 225.28 g/mol. Its IUPAC name is 1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid
PubChem CID162768604
Molecular FormulaC8H16FNO3S
Molecular Weight225.28 g/mol
Exact Mass225.08
IUPAC Name1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid
SMILESCC(CN1CCCC(F)C1)S(=O)(=O)O
InChIInChI=1S/C8H16FNO3S/c1-7(14(11,12)13)5-10-4-2-3-8(9)6-10/h7-8H,2-6H2,1H3,(H,11,12,13)
InChIKeyBEEUJABGELNAOL-UHFFFAOYSA-N
XLogP0.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 50.70
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-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid?
The IUPAC name of 1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid (CID 162768604) is 1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid.
What is the SMILES notation for 1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid?
The canonical SMILES for 1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid is CC(CN1CCCC(F)C1)S(=O)(=O)O.
What is the InChIKey of 1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid?
The InChIKey is BEEUJABGELNAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO3S/c1-7(14(11,12)13)5-10-4-2-3-8(9)6-10/h7-8H,2-6H2,1H3,(H,11,12,13).
What are the key properties of 1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid?
1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid has a molecular weight of 225.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropiperidin-1-yl)propane-2-sulfonic acid is sourced from PubChem (CID 162768604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).