sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate

C11H14F6NNaO4S — CID 58527738

IUPACsodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)[C-](F)F)CC1.[Na+]
InChIInChI=1S/C11H14F6NO4S.Na/c1-2-22-8(19)7-3-5-18(6-4-7)23(20,21)11(16,17)10(14,15)9(12)13;/h7H,2-6H2,1H3;/q-1;+1
InChIKeyVSRQSPWTQBUCTR-UHFFFAOYSA-N
MW393.28 g/mol
LogP-0.75
Rot. Bonds6

About sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate

sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate (PubChem CID 58527738) has the molecular formula C11H14F6NNaO4S and a molecular weight of 393.28 g/mol. Its IUPAC name is sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namesodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
PubChem CID58527738
Molecular FormulaC11H14F6NNaO4S
Molecular Weight393.28 g/mol
Exact Mass393.04
IUPAC Namesodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)[C-](F)F)CC1.[Na+]
InChIInChI=1S/C11H14F6NO4S.Na/c1-2-22-8(19)7-3-5-18(6-4-7)23(20,21)11(16,17)10(14,15)9(12)13;/h7H,2-6H2,1H3;/q-1;+1
InChIKeyVSRQSPWTQBUCTR-UHFFFAOYSA-N
XLogP-0.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethylpropyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 72023293
3-[4-[3-(2,2-Dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58364094
3-[4-[3-(2,2-Dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364095
Sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527730
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527731
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
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonoperoxoic acid
CID 89774562

Frequently Asked Questions

What is the IUPAC name of sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate (CID 58527738) is sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)[C-](F)F)CC1.[Na+].
What is the InChIKey of sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?
The InChIKey is VSRQSPWTQBUCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6NO4S.Na/c1-2-22-8(19)7-3-5-18(6-4-7)23(20,21)11(16,17)10(14,15)9(12)13;/h7H,2-6H2,1H3;/q-1;+1.
What are the key properties of sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?
sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate has a molecular weight of 393.28 g/mol, XLogP of -0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 58527738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).