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

C11H14F2O9S2 — CID 59623157

IUPAC(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1C2(C)OC3C(C2OC(=O)C(F)(F)SOOO)S(=O)(=O)OC31C
InChIInChI=1S/C11H14F2O9S2/c1-4-9(2)6(18-8(14)11(12,13)23-22-21-15)5-7(19-9)10(4,3)20-24(5,16)17/h4-7,15H,1-3H3
InChIKeyXADUWZHCVDAWQB-UHFFFAOYSA-N
MW392.35 g/mol
LogP0.85
Rot. Bonds5

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

(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59623157) has the molecular formula C11H14F2O9S2 and a molecular weight of 392.35 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-difluoro-2-(trioxidanylsulfanyl)acetate.

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-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59623157
Molecular FormulaC11H14F2O9S2
Molecular Weight392.35 g/mol
Exact Mass392.00
IUPAC Name(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCC1C2(C)OC3C(C2OC(=O)C(F)(F)SOOO)S(=O)(=O)OC31C
InChIInChI=1S/C11H14F2O9S2/c1-4-9(2)6(18-8(14)11(12,13)23-22-21-15)5-7(19-9)10(4,3)20-24(5,16)17/h4-7,15H,1-3H3
InChIKeyXADUWZHCVDAWQB-UHFFFAOYSA-N
XLogP0.85
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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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-difluoro-2-(trioxidanylsulfanyl)acetate?
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-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59623157) is (1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
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-difluoro-2-(trioxidanylsulfanyl)acetate?
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-difluoro-2-(trioxidanylsulfanyl)acetate is CC1C2(C)OC3C(C2OC(=O)C(F)(F)SOOO)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-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is XADUWZHCVDAWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O9S2/c1-4-9(2)6(18-8(14)11(12,13)23-22-21-15)5-7(19-9)10(4,3)20-24(5,16)17/h4-7,15H,1-3H3.
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-difluoro-2-(trioxidanylsulfanyl)acetate?
(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 392.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59623157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).