7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate

C9H14O4S — CID 87660491

IUPAC7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC1CC2C=CC1O2
InChIInChI=1S/C9H14O4S/c1-6(2)14(10,11)13-9-5-7-3-4-8(9)12-7/h3-4,6-9H,5H2,1-2H3
InChIKeyGEECILJPXRXSIA-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.84
Rot. Bonds3

About 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate

7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate (PubChem CID 87660491) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate
PubChem CID87660491
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate
SMILESCC(C)S(=O)(=O)OC1CC2C=CC1O2
InChIInChI=1S/C9H14O4S/c1-6(2)14(10,11)13-9-5-7-3-4-8(9)12-7/h3-4,6-9H,5H2,1-2H3
InChIKeyGEECILJPXRXSIA-UHFFFAOYSA-N
XLogP0.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-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 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate?
The IUPAC name of 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate (CID 87660491) is 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate?
The canonical SMILES for 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate is CC(C)S(=O)(=O)OC1CC2C=CC1O2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate?
The InChIKey is GEECILJPXRXSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-6(2)14(10,11)13-9-5-7-3-4-8(9)12-7/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate?
7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate has a molecular weight of 218.27 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate is sourced from PubChem (CID 87660491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).