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

C7H10F2O5S — CID 87664780

IUPAC2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC1CCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H10F2O5S/c8-7(9,15(11,12)13)6(10)14-4-5-2-1-3-5/h5H,1-4H2,(H,11,12,13)
InChIKeyFDXBRAUNQMUBLC-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.81
Rot. Bonds4

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

2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 87664780) has the molecular formula C7H10F2O5S and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID87664780
Molecular FormulaC7H10F2O5S
Molecular Weight244.21 g/mol
Exact Mass244.02
IUPAC Name2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(OCC1CCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H10F2O5S/c8-7(9,15(11,12)13)6(10)14-4-5-2-1-3-5/h5H,1-4H2,(H,11,12,13)
InChIKeyFDXBRAUNQMUBLC-UHFFFAOYSA-N
XLogP0.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.81
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-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 87664780) is 2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCC1CCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is FDXBRAUNQMUBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O5S/c8-7(9,15(11,12)13)6(10)14-4-5-2-1-3-5/h5H,1-4H2,(H,11,12,13).
What are the key properties of 2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 244.21 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 87664780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).