(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate

C12H16F2O6S — CID 118068760

IUPAC(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1(C)C2(C)CC3C(O2)C1(C)OS3(=O)=O
InChIInChI=1S/C12H16F2O6S/c1-9-5-6-7(18-9)10(2,20-21(6,16)17)12(9,4)19-8(15)11(3,13)14/h6-7H,5H2,1-4H3
InChIKeyMCSOKFJLQFNAMF-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.99
Rot. Bonds2

About (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate

(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate (PubChem CID 118068760) has the molecular formula C12H16F2O6S and a molecular weight of 326.32 g/mol. Its IUPAC name is (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
PubChem CID118068760
Molecular FormulaC12H16F2O6S
Molecular Weight326.32 g/mol
Exact Mass326.06
IUPAC Name(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1(C)C2(C)CC3C(O2)C1(C)OS3(=O)=O
InChIInChI=1S/C12H16F2O6S/c1-9-5-6-7(18-9)10(2,20-21(6,16)17)12(9,4)19-8(15)11(3,13)14/h6-7H,5H2,1-4H3
InChIKeyMCSOKFJLQFNAMF-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?
The IUPAC name of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate (CID 118068760) is (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?
The canonical SMILES for (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1(C)C2(C)CC3C(O2)C1(C)OS3(=O)=O.
What is the InChIKey of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?
The InChIKey is MCSOKFJLQFNAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O6S/c1-9-5-6-7(18-9)10(2,20-21(6,16)17)12(9,4)19-8(15)11(3,13)14/h6-7H,5H2,1-4H3.
What are the key properties of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?
(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate has a molecular weight of 326.32 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 118068760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).