5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol

C8H9F3O4S — CID 90266510

IUPAC5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol
SMILESO=S1(=O)OC2C(O)C3CC2C1(C(F)(F)F)C3
InChIInChI=1S/C8H9F3O4S/c9-8(10,11)7-2-3-1-4(7)6(5(3)12)15-16(7,13)14/h3-6,12H,1-2H2
InChIKeyXYCOUCVFPUHPOC-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.42
Rot. Bonds

About 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol

5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 90266510) has the molecular formula C8H9F3O4S and a molecular weight of 258.22 g/mol. Its IUPAC name is 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID90266510
Molecular FormulaC8H9F3O4S
Molecular Weight258.22 g/mol
Exact Mass258.02
IUPAC Name5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol
SMILESO=S1(=O)OC2C(O)C3CC2C1(C(F)(F)F)C3
InChIInChI=1S/C8H9F3O4S/c9-8(10,11)7-2-3-1-4(7)6(5(3)12)15-16(7,13)14/h3-6,12H,1-2H2
InChIKeyXYCOUCVFPUHPOC-UHFFFAOYSA-N
XLogP0.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol (CID 90266510) is 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol is O=S1(=O)OC2C(O)C3CC2C1(C(F)(F)F)C3.
What is the InChIKey of 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is XYCOUCVFPUHPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4S/c9-8(10,11)7-2-3-1-4(7)6(5(3)12)15-16(7,13)14/h3-6,12H,1-2H2.
What are the key properties of 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol?
5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol has a molecular weight of 258.22 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 90266510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).