1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate

C8H12F2NO5S- — CID 155610372

IUPAC1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCNCC1
InChIInChI=1S/C8H13F2NO5S/c9-8(10,17(13,14)15)5-16-7(12)6-1-3-11-4-2-6/h6,11H,1-5H2,(H,13,14,15)/p-1
InChIKeyCXEDRVZAJKOWKP-UHFFFAOYSA-M
MW272.25 g/mol
LogP-0.33
Rot. Bonds4

About 1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate

1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate (PubChem CID 155610372) has the molecular formula C8H12F2NO5S- and a molecular weight of 272.25 g/mol. Its IUPAC name is 1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate
PubChem CID155610372
Molecular FormulaC8H12F2NO5S-
Molecular Weight272.25 g/mol
Exact Mass272.04
IUPAC Name1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C1CCNCC1
InChIInChI=1S/C8H13F2NO5S/c9-8(10,17(13,14)15)5-16-7(12)6-1-3-11-4-2-6/h6,11H,1-5H2,(H,13,14,15)/p-1
InChIKeyCXEDRVZAJKOWKP-UHFFFAOYSA-M
XLogP-0.33
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(piperidine-4-carbonyloxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate (CID 155610372) is 1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCNCC1.
What is the InChIKey of 1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate?
The InChIKey is CXEDRVZAJKOWKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13F2NO5S/c9-8(10,17(13,14)15)5-16-7(12)6-1-3-11-4-2-6/h6,11H,1-5H2,(H,13,14,15)/p-1.
What are the key properties of 1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate?
1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate has a molecular weight of 272.25 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonate is sourced from PubChem (CID 155610372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).