3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid

C9H14F3NO5S — CID 129061706

IUPAC3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C9H14F3NO5S/c10-9(11,12)7(5-19(15,16)17)18-8(14)6-1-3-13-4-2-6/h6-7,13H,1-5H2,(H,15,16,17)
InChIKeyJHHLCDVACGAWAZ-UHFFFAOYSA-N
MW305.27 g/mol
LogP0.35
Rot. Bonds4

About 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid

3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid (PubChem CID 129061706) has the molecular formula C9H14F3NO5S and a molecular weight of 305.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
PubChem CID129061706
Molecular FormulaC9H14F3NO5S
Molecular Weight305.27 g/mol
Exact Mass305.05
IUPAC Name3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCNCC1
InChIInChI=1S/C9H14F3NO5S/c10-9(11,12)7(5-19(15,16)17)18-8(14)6-1-3-13-4-2-6/h6-7,13H,1-5H2,(H,15,16,17)
InChIKeyJHHLCDVACGAWAZ-UHFFFAOYSA-N
XLogP0.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-Difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonic acid
CID 89771802
1,1,3,3,3-Pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 89771803
1,1-Difluoro-2-oxo-2-(piperidin-4-ylmethoxy)ethanesulfonic acid
CID 89985397
3,3,3-Trifluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129061709
1,1,3,3,3-Pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
CID 129070595
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384322
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854844
1,1,3,3,3-Pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate
CID 155610368
1,1-Difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate
CID 155610372
1,1-Difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 159512587
2-(Piperidine-4-carbonyloxy)ethanesulfonic acid
CID 129061942

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid (CID 129061706) is 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)C1CCNCC1.
What is the InChIKey of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is JHHLCDVACGAWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5S/c10-9(11,12)7(5-19(15,16)17)18-8(14)6-1-3-13-4-2-6/h6-7,13H,1-5H2,(H,15,16,17).
What are the key properties of 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid?
3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 305.27 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 129061706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).