2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid

C6H8F2O5S — CID 129070657

IUPAC2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CC1
InChIInChI=1S/C6H8F2O5S/c7-6(8,14(10,11)12)3-13-5(9)4-1-2-4/h4H,1-3H2,(H,10,11,12)
InChIKeyWIACBAHGUYVMFP-UHFFFAOYSA-N
MW230.19 g/mol
LogP0.42
Rot. Bonds4

About 2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid

2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid (PubChem CID 129070657) has the molecular formula C6H8F2O5S and a molecular weight of 230.19 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid
PubChem CID129070657
Molecular FormulaC6H8F2O5S
Molecular Weight230.19 g/mol
Exact Mass230.01
IUPAC Name2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CC1
InChIInChI=1S/C6H8F2O5S/c7-6(8,14(10,11)12)3-13-5(9)4-1-2-4/h4H,1-3H2,(H,10,11,12)
InChIKeyWIACBAHGUYVMFP-UHFFFAOYSA-N
XLogP0.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 50.42
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-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid (CID 129070657) is 2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
The InChIKey is WIACBAHGUYVMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O5S/c7-6(8,14(10,11)12)3-13-5(9)4-1-2-4/h4H,1-3H2,(H,10,11,12).
What are the key properties of 2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid?
2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid has a molecular weight of 230.19 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyloxy)-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 129070657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).