2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C11H16F2O7S — CID 87412422

IUPAC2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C11H16F2O7S/c1-2-10(5-3-4-6-10)20-8(14)7-19-9(15)11(12,13)21(16,17)18/h2-7H2,1H3,(H,16,17,18)
InChIKeyYZFPGPFKEKQEOX-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.28
Rot. Bonds6

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

2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 87412422) has the molecular formula C11H16F2O7S and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID87412422
Molecular FormulaC11H16F2O7S
Molecular Weight330.31 g/mol
Exact Mass330.06
IUPAC Name2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C11H16F2O7S/c1-2-10(5-3-4-6-10)20-8(14)7-19-9(15)11(12,13)21(16,17)18/h2-7H2,1H3,(H,16,17,18)
InChIKeyYZFPGPFKEKQEOX-UHFFFAOYSA-N
XLogP1.28
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.28
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 2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 87412422) is 2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CCCC1.
What is the InChIKey of 2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is YZFPGPFKEKQEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O7S/c1-2-10(5-3-4-6-10)20-8(14)7-19-9(15)11(12,13)21(16,17)18/h2-7H2,1H3,(H,16,17,18).
What are the key properties of 2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 330.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 87412422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).