(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate

C20H20F2O8S — CID 170191340

IUPAC(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate
SMILESO=C(OCc1ccccc1)OS(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C20H20F2O8S/c21-20(22,31(26,27)30-18(25)28-11-12-4-2-1-3-5-12)17(24)29-19-8-13-6-14(9-19)16(23)15(7-13)10-19/h1-5,13-15H,6-11H2
InChIKeyHCCFZHCMADJVLH-UHFFFAOYSA-N
MW458.44 g/mol
LogP2.95
Rot. Bonds6

About (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate

(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate (PubChem CID 170191340) has the molecular formula C20H20F2O8S and a molecular weight of 458.44 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate
PubChem CID170191340
Molecular FormulaC20H20F2O8S
Molecular Weight458.44 g/mol
Exact Mass458.08
IUPAC Name(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate
SMILESO=C(OCc1ccccc1)OS(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C20H20F2O8S/c21-20(22,31(26,27)30-18(25)28-11-12-4-2-1-3-5-12)17(24)29-19-8-13-6-14(9-19)16(23)15(7-13)10-19/h1-5,13-15H,6-11H2
InChIKeyHCCFZHCMADJVLH-UHFFFAOYSA-N
XLogP2.95
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
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
dimethyl(phenyl)sulfanium;ethane;methyl(diphenyl)sulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)
CID 159264909
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614
4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate
CID 164747417
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58226342
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158411302
(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl) 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 162573230
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate?
The IUPAC name of (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate (CID 170191340) is (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate?
The canonical SMILES for (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate is O=C(OCc1ccccc1)OS(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate?
The InChIKey is HCCFZHCMADJVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O8S/c21-20(22,31(26,27)30-18(25)28-11-12-4-2-1-3-5-12)17(24)29-19-8-13-6-14(9-19)16(23)15(7-13)10-19/h1-5,13-15H,6-11H2.
What are the key properties of (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate?
(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate has a molecular weight of 458.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate is sourced from PubChem (CID 170191340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).