2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid

C9H14F2O6S — CID 58091899

IUPAC2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(COC1CCCC1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H14F2O6S/c10-9(11,18(13,14)15)6-17-8(12)5-16-7-3-1-2-4-7/h7H,1-6H2,(H,13,14,15)
InChIKeyHKVILTIRKRBJDY-UHFFFAOYSA-N
MW288.27 g/mol
LogP0.97
Rot. Bonds6

About 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid

2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 58091899) has the molecular formula C9H14F2O6S and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID58091899
Molecular FormulaC9H14F2O6S
Molecular Weight288.27 g/mol
Exact Mass288.05
IUPAC Name2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(COC1CCCC1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C9H14F2O6S/c10-9(11,18(13,14)15)6-17-8(12)5-16-7-3-1-2-4-7/h7H,1-6H2,(H,13,14,15)
InChIKeyHKVILTIRKRBJDY-UHFFFAOYSA-N
XLogP0.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopentyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091887
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
2-(2-cyclohexyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091907
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
sodium;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173100504
2-[4-(cyclohexanecarbonyloxy)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 58091873
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091850
cyclopentyl 2-cyclopentyloxyacetate
CID 118599673
1,1-difluoro-2-(2-formyloxycyclohexanecarbonyl)oxyethanesulfonic acid
CID 58571453
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid
CID 159477294

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid (CID 58091899) is 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid is O=C(COC1CCCC1)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is HKVILTIRKRBJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O6S/c10-9(11,18(13,14)15)6-17-8(12)5-16-7-3-1-2-4-7/h7H,1-6H2,(H,13,14,15).
What are the key properties of 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid?
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 288.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 58091899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).