(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate

C12H16F2O6S — CID 118068778

IUPAC(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
SMILESCC1C2(C)OC3C(C2OC(=O)C(C)(F)F)S(=O)(=O)OC31C
InChIInChI=1S/C12H16F2O6S/c1-5-10(2)7(18-9(15)12(4,13)14)6-8(19-10)11(5,3)20-21(6,16)17/h5-8H,1-4H3
InChIKeyLATCMFLEZYMHRE-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.85
Rot. Bonds2

About (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate

(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate (PubChem CID 118068778) 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-9-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-9-yl) 2,2-difluoropropanoate
PubChem CID118068778
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-9-yl) 2,2-difluoropropanoate
SMILESCC1C2(C)OC3C(C2OC(=O)C(C)(F)F)S(=O)(=O)OC31C
InChIInChI=1S/C12H16F2O6S/c1-5-10(2)7(18-9(15)12(4,13)14)6-8(19-10)11(5,3)20-21(6,16)17/h5-8H,1-4H3
InChIKeyLATCMFLEZYMHRE-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
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-9-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-9-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-9-yl) 2,2-difluoropropanoate (CID 118068778) is (1,2,3-trimethyl-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 (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-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-9-yl) 2,2-difluoropropanoate is CC1C2(C)OC3C(C2OC(=O)C(C)(F)F)S(=O)(=O)OC31C.
What is the InChIKey of (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate?
The InChIKey is LATCMFLEZYMHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O6S/c1-5-10(2)7(18-9(15)12(4,13)14)6-8(19-10)11(5,3)20-21(6,16)17/h5-8H,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-9-yl) 2,2-difluoropropanoate?
(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate has a molecular weight of 326.32 g/mol, XLogP of 0.85, 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-9-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 118068778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).