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

C8H15F2NO4S — CID 170444353

IUPAC1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid
SMILESCN1CCC(OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H15F2NO4S/c1-11-4-2-7(3-5-11)15-6-8(9,10)16(12,13)14/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyNYWBCVRNDYDZNY-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.58
Rot. Bonds4

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

1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid (PubChem CID 170444353) has the molecular formula C8H15F2NO4S and a molecular weight of 259.27 g/mol. Its IUPAC name is 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid
PubChem CID170444353
Molecular FormulaC8H15F2NO4S
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Name1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid
SMILESCN1CCC(OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H15F2NO4S/c1-11-4-2-7(3-5-11)15-6-8(9,10)16(12,13)14/h7H,2-6H2,1H3,(H,12,13,14)
InChIKeyNYWBCVRNDYDZNY-UHFFFAOYSA-N
XLogP0.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid (CID 170444353) is 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid is CN1CCC(OCC(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid?
The InChIKey is NYWBCVRNDYDZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO4S/c1-11-4-2-7(3-5-11)15-6-8(9,10)16(12,13)14/h7H,2-6H2,1H3,(H,12,13,14).
What are the key properties of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid?
1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid has a molecular weight of 259.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonic acid is sourced from PubChem (CID 170444353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).