(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate

C10H12F2O6S — CID 118068768

IUPAC(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3(C)OS(=O)(=O)C1C3O2
InChIInChI=1S/C10H12F2O6S/c1-9-3-4-5(17-8(13)10(2,11)12)6(7(9)16-4)19(14,15)18-9/h4-7H,3H2,1-2H3
InChIKeyPSABJIICUQXEQH-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.21
Rot. Bonds2

About (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate

(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate (PubChem CID 118068768) has the molecular formula C10H12F2O6S and a molecular weight of 298.26 g/mol. Its IUPAC name is (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
PubChem CID118068768
Molecular FormulaC10H12F2O6S
Molecular Weight298.26 g/mol
Exact Mass298.03
IUPAC Name(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3(C)OS(=O)(=O)C1C3O2
InChIInChI=1S/C10H12F2O6S/c1-9-3-4-5(17-8(13)10(2,11)12)6(7(9)16-4)19(14,15)18-9/h4-7H,3H2,1-2H3
InChIKeyPSABJIICUQXEQH-UHFFFAOYSA-N
XLogP0.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate?
The IUPAC name of (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate (CID 118068768) is (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate?
The canonical SMILES for (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3(C)OS(=O)(=O)C1C3O2.
What is the InChIKey of (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate?
The InChIKey is PSABJIICUQXEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O6S/c1-9-3-4-5(17-8(13)10(2,11)12)6(7(9)16-4)19(14,15)18-9/h4-7H,3H2,1-2H3.
What are the key properties of (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate?
(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate has a molecular weight of 298.26 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 118068768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).