1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate

C11H18F2NO5S- — CID 155610364

IUPAC1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate
SMILESO=C(CCCN1CCCCC1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H19F2NO5S/c12-11(13,20(16,17)18)9-19-10(15)5-4-8-14-6-2-1-3-7-14/h1-9H2,(H,16,17,18)/p-1
InChIKeyFZFOXHPDQHPFDK-UHFFFAOYSA-M
MW314.33 g/mol
LogP0.93
Rot. Bonds7

About 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate

1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate (PubChem CID 155610364) has the molecular formula C11H18F2NO5S- and a molecular weight of 314.33 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate
PubChem CID155610364
Molecular FormulaC11H18F2NO5S-
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate
SMILESO=C(CCCN1CCCCC1)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H19F2NO5S/c12-11(13,20(16,17)18)9-19-10(15)5-4-8-14-6-2-1-3-7-14/h1-9H2,(H,16,17,18)/p-1
InChIKeyFZFOXHPDQHPFDK-UHFFFAOYSA-M
XLogP0.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
Ethyl 2-(4,4-difluoropiperidin-1-yl)sulfonyl-2-methylpropanoate
CID 59634283
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771827
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89771828
1,1-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)ethanesulfonic acid
CID 89771833
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771839
1,1-Difluoro-2-(1-methylpiperidine-4-carbonyl)oxyethanesulfonic acid
CID 129070696
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854946
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 155610360
1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate
CID 155610367
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
CID 155610379
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonate
CID 155610389

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate (CID 155610364) is 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate is O=C(CCCN1CCCCC1)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate?
The InChIKey is FZFOXHPDQHPFDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19F2NO5S/c12-11(13,20(16,17)18)9-19-10(15)5-4-8-14-6-2-1-3-7-14/h1-9H2,(H,16,17,18)/p-1.
What are the key properties of 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate?
1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate has a molecular weight of 314.33 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate is sourced from PubChem (CID 155610364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).