(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate

C12H16F2O5S — CID 118068771

About (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate

(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate (PubChem CID 118068771) has the molecular formula C12H16F2O5S and a molecular weight of 310.32 g/mol. Its IUPAC name is (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate
• PubChem CID: 118068771
• Molecular Formula: C12H16F2O5S
• Molecular Weight: 310.32 g/mol
• Exact Mass: 310.07
• IUPAC Name: (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate
• SMILES: CC(F)(F)C(=O)OCC1C2OS(=O)(=O)C3CC1(C)CC23
• InChI: InChI=1S/C12H16F2O5S/c1-11-3-6-8(4-11)20(16,17)19-9(6)7(11)5-18-10(15)12(2,13)14/h6-9H,3-5H2,1-2H3
• InChIKey: UIWNWSZSXPDJFD-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.32
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate?

The IUPAC name of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate (CID 118068771) is (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate.

What is the SMILES notation for (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate?

The canonical SMILES for (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC1C2OS(=O)(=O)C3CC1(C)CC23.

What is the InChIKey of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate?

The InChIKey is UIWNWSZSXPDJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O5S/c1-11-3-6-8(4-11)20(16,17)19-9(6)7(11)5-18-10(15)12(2,13)14/h6-9H,3-5H2,1-2H3.

What are the key properties of (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate?

(1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate has a molecular weight of 310.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoropropanoate is sourced from PubChem (CID 118068771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).