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

C9H15F2NO5S — CID 159512587

IUPAC1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C1CCNCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H15F2NO5S/c1-6(9(10,11)18(14,15)16)17-8(13)7-2-4-12-5-3-7/h6-7,12H,2-5H2,1H3,(H,14,15,16)
InChIKeyGLPRRTZBYSXLJA-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.40
Rot. Bonds4

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

1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid (PubChem CID 159512587) has the molecular formula C9H15F2NO5S and a molecular weight of 287.28 g/mol. Its IUPAC name is 1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
PubChem CID159512587
Molecular FormulaC9H15F2NO5S
Molecular Weight287.28 g/mol
Exact Mass287.06
IUPAC Name1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)C1CCNCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H15F2NO5S/c1-6(9(10,11)18(14,15)16)17-8(13)7-2-4-12-5-3-7/h6-7,12H,2-5H2,1H3,(H,14,15,16)
InChIKeyGLPRRTZBYSXLJA-UHFFFAOYSA-N
XLogP0.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.40
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

1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527746
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
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
1,1-Difluoro-2-oxo-2-(2-piperidin-4-ylpropan-2-yloxy)ethanesulfonic acid
CID 89985402
3,3,3-Trifluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 129061706
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
1,1-Difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid
CID 129070696
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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid (CID 159512587) is 1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid is CC(OC(=O)C1CCNCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is GLPRRTZBYSXLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO5S/c1-6(9(10,11)18(14,15)16)17-8(13)7-2-4-12-5-3-7/h6-7,12H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid?
1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 287.28 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 159512587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).