2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid

C11H16F2O5S — CID 58372344

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1CC2CCC1C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F2O5S/c1-6(11(12,13)19(15,16)17)18-10(14)9-5-7-2-3-8(9)4-7/h6-9H,2-5H2,1H3,(H,15,16,17)
InChIKeyMPNFDAWMVAUNHN-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.83
Rot. Bonds4

About 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid (PubChem CID 58372344) has the molecular formula C11H16F2O5S and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
PubChem CID58372344
Molecular FormulaC11H16F2O5S
Molecular Weight298.31 g/mol
Exact Mass298.07
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)C1CC2CCC1C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F2O5S/c1-6(11(12,13)19(15,16)17)18-10(14)9-5-7-2-3-8(9)4-7/h6-9H,2-5H2,1H3,(H,15,16,17)
InChIKeyMPNFDAWMVAUNHN-UHFFFAOYSA-N
XLogP1.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic 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-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid (CID 58372344) is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C1CC2CCC1C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is MPNFDAWMVAUNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O5S/c1-6(11(12,13)19(15,16)17)18-10(14)9-5-7-2-3-8(9)4-7/h6-9H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid?
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 298.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58372344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).