2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid

C8H12F2O5S — CID 58301307

IUPAC2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
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)
InChIKeyAITJAEISDNYMBJ-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.20
Rot. Bonds4

About 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid

2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58301307) has the molecular formula C8H12F2O5S and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58301307
Molecular FormulaC8H12F2O5S
Molecular Weight258.24 g/mol
Exact Mass258.04
IUPAC Name2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
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)
InChIKeyAITJAEISDNYMBJ-UHFFFAOYSA-N
XLogP1.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 58301307) is 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCC1CCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is AITJAEISDNYMBJ-UHFFFAOYSA-N. 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).
What are the key properties of 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 258.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58301307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).