(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate

C11H6BrF3O4S — CID 132606106

IUPAC(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Br)cc2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C11H6BrF3O4S/c12-5-3-6-7-1-2-8(18-7)10(6)9(4-5)19-20(16,17)11(13,14)15/h1-4,7-8H
InChIKeyPIDCVIMJNKFCHJ-UHFFFAOYSA-N
MW371.13 g/mol
LogP3.36
Rot. Bonds2

About (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate

(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (PubChem CID 132606106) has the molecular formula C11H6BrF3O4S and a molecular weight of 371.13 g/mol. Its IUPAC name is (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
PubChem CID132606106
Molecular FormulaC11H6BrF3O4S
Molecular Weight371.13 g/mol
Exact Mass369.91
IUPAC Name(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(Br)cc2c1C1C=CC2O1)C(F)(F)F
InChIInChI=1S/C11H6BrF3O4S/c12-5-3-6-7-1-2-8(18-7)10(6)9(4-5)19-20(16,17)11(13,14)15/h1-4,7-8H
InChIKeyPIDCVIMJNKFCHJ-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.13
LogP ≤ 53.36
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate (CID 132606106) is (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc(Br)cc2c1C1C=CC2O1)C(F)(F)F.
What is the InChIKey of (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
The InChIKey is PIDCVIMJNKFCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3O4S/c12-5-3-6-7-1-2-8(18-7)10(6)9(4-5)19-20(16,17)11(13,14)15/h1-4,7-8H.
What are the key properties of (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate?
(5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate has a molecular weight of 371.13 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 132606106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).