sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid

C9H10F6NNaO4S — CID 58527730

IUPACsodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)[C-](F)F)CC1.[Na+]
InChIInChI=1S/C9H10F6NO4S.Na/c10-7(11)8(12,13)9(14,15)21(19,20)16-3-1-5(2-4-16)6(17)18;/h5H,1-4H2,(H,17,18);/q-1;+1
InChIKeyQJBCSQKVNKHFLE-UHFFFAOYSA-N
MW365.23 g/mol
LogP-1.23
Rot. Bonds5

About sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid

sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 58527730) has the molecular formula C9H10F6NNaO4S and a molecular weight of 365.23 g/mol. Its IUPAC name is sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Namesodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
PubChem CID58527730
Molecular FormulaC9H10F6NNaO4S
Molecular Weight365.23 g/mol
Exact Mass365.01
IUPAC Namesodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)[C-](F)F)CC1.[Na+]
InChIInChI=1S/C9H10F6NO4S.Na/c10-7(11)8(12,13)9(14,15)21(19,20)16-3-1-5(2-4-16)6(17)18;/h5H,1-4H2,(H,17,18);/q-1;+1
InChIKeyQJBCSQKVNKHFLE-UHFFFAOYSA-N
XLogP-1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid (CID 58527730) is sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)[C-](F)F)CC1.[Na+].
What is the InChIKey of sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is QJBCSQKVNKHFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6NO4S.Na/c10-7(11)8(12,13)9(14,15)21(19,20)16-3-1-5(2-4-16)6(17)18;/h5H,1-4H2,(H,17,18);/q-1;+1.
What are the key properties of sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid?
sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 365.23 g/mol, XLogP of -1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 58527730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).