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

C11H14F2O5S — CID 118068769

IUPAC(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3OS(=O)(=O)C1C3(C)C2
InChIInChI=1S/C11H14F2O5S/c1-10-4-5-3-6(10)18-19(15,16)8(10)7(5)17-9(14)11(2,12)13/h5-8H,3-4H2,1-2H3
InChIKeyAMJHEWSTTMVSHJ-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.08
Rot. Bonds2

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

(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate (PubChem CID 118068769) has the molecular formula C11H14F2O5S and a molecular weight of 296.29 g/mol. Its IUPAC name is (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
PubChem CID118068769
Molecular FormulaC11H14F2O5S
Molecular Weight296.29 g/mol
Exact Mass296.05
IUPAC Name(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3OS(=O)(=O)C1C3(C)C2
InChIInChI=1S/C11H14F2O5S/c1-10-4-5-3-6(10)18-19(15,16)8(10)7(5)17-9(14)11(2,12)13/h5-8H,3-4H2,1-2H3
InChIKeyAMJHEWSTTMVSHJ-UHFFFAOYSA-N
XLogP1.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 59623205
7,9-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59623155
9-iodo-7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 155094464
(3-methyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate
CID 118068768
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate
CID 158300716
[5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate
CID 157160499
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-dimethylbutanoylsulfanyl)acetate
CID 158876554
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
CID 121460789
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 2880692
(2R,5S)-2-tert-butyl-5-hydroxy-2-methyl-5-(trifluoromethyl)oxolan-3-one
CID 699731

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate?
The IUPAC name of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate (CID 118068769) is (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate?
The canonical SMILES for (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3OS(=O)(=O)C1C3(C)C2.
What is the InChIKey of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate?
The InChIKey is AMJHEWSTTMVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O5S/c1-10-4-5-3-6(10)18-19(15,16)8(10)7(5)17-9(14)11(2,12)13/h5-8H,3-4H2,1-2H3.
What are the key properties of (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate?
(7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate has a molecular weight of 296.29 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 118068769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).