2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid

C9H16FNO4S — CID 90268257

IUPAC2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid
SMILESCC1CCCC(C)N1C(=O)C(F)S(=O)(=O)O
InChIInChI=1S/C9H16FNO4S/c1-6-4-3-5-7(2)11(6)9(12)8(10)16(13,14)15/h6-8H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyBGRUJINQELILOI-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.96
Rot. Bonds2

About 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid

2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid (PubChem CID 90268257) has the molecular formula C9H16FNO4S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid
PubChem CID90268257
Molecular FormulaC9H16FNO4S
Molecular Weight253.29 g/mol
Exact Mass253.08
IUPAC Name2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid
SMILESCC1CCCC(C)N1C(=O)C(F)S(=O)(=O)O
InChIInChI=1S/C9H16FNO4S/c1-6-4-3-5-7(2)11(6)9(12)8(10)16(13,14)15/h6-8H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyBGRUJINQELILOI-UHFFFAOYSA-N
XLogP0.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 89457827
CID 89457827
CID 90268269
CID 90268269
CID 139293236
CID 139293236
CID 139294096
CID 139294096
CID 139294100
CID 139294100
CID 175760604
CID 175760604
CID 165453303
CID 165453303
CID 71878209
CID 71878209
CID 60452723
CID 60452723
CID 61545427
CID 61545427
CID 61545443
CID 61545443
CID 71985824
CID 71985824

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid (CID 90268257) is 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid is CC1CCCC(C)N1C(=O)C(F)S(=O)(=O)O.
What is the InChIKey of 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid?
The InChIKey is BGRUJINQELILOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO4S/c1-6-4-3-5-7(2)11(6)9(12)8(10)16(13,14)15/h6-8H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid?
2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid has a molecular weight of 253.29 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpiperidin-1-yl)-1-fluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 90268257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).