1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate

C8H14F2NO4S- — CID 170533035

IUPAC1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate
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)/p-1
InChIKeyNYWBCVRNDYDZNY-UHFFFAOYSA-M
MW258.27 g/mol
LogP0.24
Rot. Bonds4

About 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate

1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate (PubChem CID 170533035) has the molecular formula C8H14F2NO4S- and a molecular weight of 258.27 g/mol. Its IUPAC name is 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate
PubChem CID170533035
Molecular FormulaC8H14F2NO4S-
Molecular Weight258.27 g/mol
Exact Mass258.06
IUPAC Name1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate
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)/p-1
InChIKeyNYWBCVRNDYDZNY-UHFFFAOYSA-M
XLogP0.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate (CID 170533035) is 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate is CN1CCC(OCC(F)(F)S(=O)(=O)[O-])CC1.
What is the InChIKey of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate?
The InChIKey is NYWBCVRNDYDZNY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate?
1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate has a molecular weight of 258.27 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(1-methylpiperidin-4-yl)oxyethanesulfonate is sourced from PubChem (CID 170533035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).