1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid

C8H13F4NO4S — CID 172525648

IUPAC1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid
SMILESCN1CCC(OC(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H13F4NO4S/c1-13-4-2-6(3-5-13)17-7(9,10)8(11,12)18(14,15)16/h6H,2-5H2,1H3,(H,14,15,16)
InChIKeyBLPFIVFWLRDOCM-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.17
Rot. Bonds4

About 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid

1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid (PubChem CID 172525648) has the molecular formula C8H13F4NO4S and a molecular weight of 295.25 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid
PubChem CID172525648
Molecular FormulaC8H13F4NO4S
Molecular Weight295.25 g/mol
Exact Mass295.05
IUPAC Name1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid
SMILESCN1CCC(OC(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H13F4NO4S/c1-13-4-2-6(3-5-13)17-7(9,10)8(11,12)18(14,15)16/h6H,2-5H2,1H3,(H,14,15,16)
InChIKeyBLPFIVFWLRDOCM-UHFFFAOYSA-N
XLogP1.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid (CID 172525648) is 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid is CN1CCC(OC(F)(F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid?
The InChIKey is BLPFIVFWLRDOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F4NO4S/c1-13-4-2-6(3-5-13)17-7(9,10)8(11,12)18(14,15)16/h6H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid has a molecular weight of 295.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid is sourced from PubChem (CID 172525648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).