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

C11H15F2O5S- — CID 58372343

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate
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)/p-1
InChIKeyMPNFDAWMVAUNHN-UHFFFAOYSA-M
MW297.30 g/mol
LogP1.49
Rot. Bonds4

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

2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate (PubChem CID 58372343) has the molecular formula C11H15F2O5S- and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate
PubChem CID58372343
Molecular FormulaC11H15F2O5S-
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate
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)/p-1
InChIKeyMPNFDAWMVAUNHN-UHFFFAOYSA-M
XLogP1.49
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-sulfonate 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-sulfonate?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate (CID 58372343) is 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate 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-sulfonate?
The InChIKey is MPNFDAWMVAUNHN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate?
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate has a molecular weight of 297.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 58372343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).