2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate

C8H11F2O5S- — CID 58301306

IUPAC2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OCC1CCCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H12F2O5S/c9-8(10,16(12,13)14)7(11)15-5-6-3-1-2-4-6/h6H,1-5H2,(H,12,13,14)/p-1
InChIKeyAITJAEISDNYMBJ-UHFFFAOYSA-M
MW257.23 g/mol
LogP0.86
Rot. Bonds4

About 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate

2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 58301306) has the molecular formula C8H11F2O5S- and a molecular weight of 257.23 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate
PubChem CID58301306
Molecular FormulaC8H11F2O5S-
Molecular Weight257.23 g/mol
Exact Mass257.03
IUPAC Name2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate
SMILESO=C(OCC1CCCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H12F2O5S/c9-8(10,16(12,13)14)7(11)15-5-6-3-1-2-4-6/h6H,1-5H2,(H,12,13,14)/p-1
InChIKeyAITJAEISDNYMBJ-UHFFFAOYSA-M
XLogP0.86
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate (CID 58301306) is 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate is O=C(OCC1CCCC1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is AITJAEISDNYMBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12F2O5S/c9-8(10,16(12,13)14)7(11)15-5-6-3-1-2-4-6/h6H,1-5H2,(H,12,13,14)/p-1.
What are the key properties of 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate?
2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 257.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 58301306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).