1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid

C8H13F4NO5S2 — CID 90261936

IUPAC1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C8H13F4NO5S2/c9-7(10,6-8(11,12)20(16,17)18)19(14,15)13-4-2-1-3-5-13/h1-6H2,(H,16,17,18)
InChIKeyJKNPCTQOWZADHI-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.27
Rot. Bonds5

About 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid

1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid (PubChem CID 90261936) has the molecular formula C8H13F4NO5S2 and a molecular weight of 343.32 g/mol. Its IUPAC name is 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
PubChem CID90261936
Molecular FormulaC8H13F4NO5S2
Molecular Weight343.32 g/mol
Exact Mass343.02
IUPAC Name1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)CC(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C8H13F4NO5S2/c9-7(10,6-8(11,12)20(16,17)18)19(14,15)13-4-2-1-3-5-13/h1-6H2,(H,16,17,18)
InChIKeyJKNPCTQOWZADHI-UHFFFAOYSA-N
XLogP1.27
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.27
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 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid (CID 90261936) is 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)CC(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?
The InChIKey is JKNPCTQOWZADHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F4NO5S2/c9-7(10,6-8(11,12)20(16,17)18)19(14,15)13-4-2-1-3-5-13/h1-6H2,(H,16,17,18).
What are the key properties of 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?
1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid has a molecular weight of 343.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 90261936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).