2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid

C9H14F2O5S — CID 170287788

IUPAC2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C9H14F2O5S/c1-2-8(5-3-4-6-8)16-7(12)9(10,11)17(13,14)15/h2-6H2,1H3,(H,13,14,15)
InChIKeySLWRRFSDRFGOHX-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.73
Rot. Bonds4

About 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid

2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 170287788) has the molecular formula C9H14F2O5S and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID170287788
Molecular FormulaC9H14F2O5S
Molecular Weight272.27 g/mol
Exact Mass272.05
IUPAC Name2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C9H14F2O5S/c1-2-8(5-3-4-6-8)16-7(12)9(10,11)17(13,14)15/h2-6H2,1H3,(H,13,14,15)
InChIKeySLWRRFSDRFGOHX-UHFFFAOYSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.73
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 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid (CID 170287788) is 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OC(=O)C(F)(F)S(=O)(=O)O)CCCC1.
What is the InChIKey of 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is SLWRRFSDRFGOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O5S/c1-2-8(5-3-4-6-8)16-7(12)9(10,11)17(13,14)15/h2-6H2,1H3,(H,13,14,15).
What are the key properties of 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid?
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 272.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 170287788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).