1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid

C7H10F2O5S — CID 170409807

IUPAC1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid
SMILESCC1(C(=O)OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C7H10F2O5S/c1-6(2-3-6)5(10)14-4-7(8,9)15(11,12)13/h2-4H2,1H3,(H,11,12,13)
InChIKeyAGBBGVBIEDZSDM-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.81
Rot. Bonds4

About 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid

1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid (PubChem CID 170409807) has the molecular formula C7H10F2O5S and a molecular weight of 244.21 g/mol. Its IUPAC name is 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid
PubChem CID170409807
Molecular FormulaC7H10F2O5S
Molecular Weight244.21 g/mol
Exact Mass244.02
IUPAC Name1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid
SMILESCC1(C(=O)OCC(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C7H10F2O5S/c1-6(2-3-6)5(10)14-4-7(8,9)15(11,12)13/h2-4H2,1H3,(H,11,12,13)
InChIKeyAGBBGVBIEDZSDM-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 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid (CID 170409807) is 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid is CC1(C(=O)OCC(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid?
The InChIKey is AGBBGVBIEDZSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O5S/c1-6(2-3-6)5(10)14-4-7(8,9)15(11,12)13/h2-4H2,1H3,(H,11,12,13).
What are the key properties of 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid?
1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic 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 1,1-difluoro-2-(1-methylcyclopropanecarbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 170409807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).