(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate

C12H12F5NO7S2 — CID 162573230

IUPAC(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
SMILESO=C1C2CC3CC(OC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)(C2)CC13
InChIInChI=1S/C12H12F5NO7S2/c13-11(14,26(21,22)18-27(23,24)12(15,16)17)9(20)25-10-2-5-1-6(3-10)8(19)7(5)4-10/h5-7,18H,1-4H2
InChIKeyDAWBFPSTFPHBTE-UHFFFAOYSA-N
MW441.35 g/mol
LogP0.65
Rot. Bonds5

About (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate

(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate (PubChem CID 162573230) has the molecular formula C12H12F5NO7S2 and a molecular weight of 441.35 g/mol. Its IUPAC name is (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate.

Molecular Properties

Compound Name(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
PubChem CID162573230
Molecular FormulaC12H12F5NO7S2
Molecular Weight441.35 g/mol
Exact Mass441.00
IUPAC Name(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
SMILESO=C1C2CC3CC(OC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)(C2)CC13
InChIInChI=1S/C12H12F5NO7S2/c13-11(14,26(21,22)18-27(23,24)12(15,16)17)9(20)25-10-2-5-1-6(3-10)8(19)7(5)4-10/h5-7,18H,1-4H2
InChIKeyDAWBFPSTFPHBTE-UHFFFAOYSA-N
XLogP0.65
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate with MolForge

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Related Compounds

1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid
CID 163698270
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate
CID 170191340
indium(3+);bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 131725280
2-[5,5-bis[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-1,1-difluoro-2-oxoethanesulfonate
CID 169027002
[2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetyl] 2-methylprop-2-enoate
CID 88582496
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
The IUPAC name of (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate (CID 162573230) is (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate.
What is the SMILES notation for (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
The canonical SMILES for (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate is O=C1C2CC3CC(OC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)(C2)CC13.
What is the InChIKey of (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
The InChIKey is DAWBFPSTFPHBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO7S2/c13-11(14,26(21,22)18-27(23,24)12(15,16)17)9(20)25-10-2-5-1-6(3-10)8(19)7(5)4-10/h5-7,18H,1-4H2.
What are the key properties of (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate?
(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate has a molecular weight of 441.35 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate is sourced from PubChem (CID 162573230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).