2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate

C16H13F2O8S- — CID 164747420

IUPAC2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
SMILESO=C(OC1C2CC3C1OS(=O)(=O)C3C2)c1ccc(OC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C16H14F2O8S/c17-16(18,15(20)21)25-9-3-1-7(2-4-9)14(19)24-12-8-5-10-11(6-8)27(22,23)26-13(10)12/h1-4,8,10-13H,5-6H2,(H,20,21)/p-1
InChIKeyLIEXYMIHUXFAMQ-UHFFFAOYSA-M
MW403.34 g/mol
LogP0.07
Rot. Bonds5

About 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate

2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate (PubChem CID 164747420) has the molecular formula C16H13F2O8S- and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
PubChem CID164747420
Molecular FormulaC16H13F2O8S-
Molecular Weight403.34 g/mol
Exact Mass403.03
IUPAC Name2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
SMILESO=C(OC1C2CC3C1OS(=O)(=O)C3C2)c1ccc(OC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C16H14F2O8S/c17-16(18,15(20)21)25-9-3-1-7(2-4-9)14(19)24-12-8-5-10-11(6-8)27(22,23)26-13(10)12/h1-4,8,10-13H,5-6H2,(H,20,21)/p-1
InChIKeyLIEXYMIHUXFAMQ-UHFFFAOYSA-M
XLogP0.07
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate 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 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
The IUPAC name of 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate (CID 164747420) is 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate.
What is the SMILES notation for 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
The canonical SMILES for 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate is O=C(OC1C2CC3C1OS(=O)(=O)C3C2)c1ccc(OC(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
The InChIKey is LIEXYMIHUXFAMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14F2O8S/c17-16(18,15(20)21)25-9-3-1-7(2-4-9)14(19)24-12-8-5-10-11(6-8)27(22,23)26-13(10)12/h1-4,8,10-13H,5-6H2,(H,20,21)/p-1.
What are the key properties of 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate has a molecular weight of 403.34 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 164747420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).