(1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate

C10H13F3O4S — CID 142660785

IUPAC(1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate
SMILESCOC12C=C(OS(=O)(=O)C(F)(F)F)CC(CC1)C2
InChIInChI=1S/C10H13F3O4S/c1-16-9-3-2-7(5-9)4-8(6-9)17-18(14,15)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeySBUBRSYLUYCTJO-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.33
Rot. Bonds3

About (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate

(1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate (PubChem CID 142660785) has the molecular formula C10H13F3O4S and a molecular weight of 286.27 g/mol. Its IUPAC name is (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate
PubChem CID142660785
Molecular FormulaC10H13F3O4S
Molecular Weight286.27 g/mol
Exact Mass286.05
IUPAC Name(1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate
SMILESCOC12C=C(OS(=O)(=O)C(F)(F)F)CC(CC1)C2
InChIInChI=1S/C10H13F3O4S/c1-16-9-3-2-7(5-9)4-8(6-9)17-18(14,15)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeySBUBRSYLUYCTJO-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate 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 (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate?
The IUPAC name of (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate (CID 142660785) is (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate?
The canonical SMILES for (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate is COC12C=C(OS(=O)(=O)C(F)(F)F)CC(CC1)C2.
What is the InChIKey of (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate?
The InChIKey is SBUBRSYLUYCTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O4S/c1-16-9-3-2-7(5-9)4-8(6-9)17-18(14,15)10(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate?
(1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate has a molecular weight of 286.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate is sourced from PubChem (CID 142660785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).