1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid

C9H15F2NO5S — CID 129070696

IUPAC1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid
SMILESCN1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C9H15F2NO5S/c1-12-4-2-7(3-5-12)8(13)17-6-9(10,11)18(14,15)16/h7H,2-6H2,1H3,(H,14,15,16)
InChIKeyBBQHNDFTKAIUJS-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.35
Rot. Bonds4

About 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid

1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid (PubChem CID 129070696) has the molecular formula C9H15F2NO5S and a molecular weight of 287.28 g/mol. Its IUPAC name is 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid
PubChem CID129070696
Molecular FormulaC9H15F2NO5S
Molecular Weight287.28 g/mol
Exact Mass287.06
IUPAC Name1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid
SMILESCN1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C9H15F2NO5S/c1-12-4-2-7(3-5-12)8(13)17-6-9(10,11)18(14,15)16/h7H,2-6H2,1H3,(H,14,15,16)
InChIKeyBBQHNDFTKAIUJS-UHFFFAOYSA-N
XLogP0.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(2,2-Dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364095
Sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527738
Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
Sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527745
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
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 59833724
Ethyl 1-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonylpiperidine-4-carboxylate
CID 88875286
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-(4-piperidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771827
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771839

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid (CID 129070696) is 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid is CN1CCC(C(=O)OCC(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid?
The InChIKey is BBQHNDFTKAIUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO5S/c1-12-4-2-7(3-5-12)8(13)17-6-9(10,11)18(14,15)16/h7H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid?
1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid has a molecular weight of 287.28 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 129070696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).