(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C28H22F2O8S2 — CID 140512425

IUPAC(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccccc3)C3CC1C2C3=O
InChIInChI=1S/C28H22F2O8S2/c29-28(30,27(33)37-24-21-16-20-22(23(21)31)25(24)36-26(20)32)40(34,35)38-39(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-22,24-25H,16H2
InChIKeyGFXUCZKTHRGTLU-UHFFFAOYSA-N
MW588.61 g/mol
LogP4.49
Rot. Bonds8

About (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 140512425) has the molecular formula C28H22F2O8S2 and a molecular weight of 588.61 g/mol. Its IUPAC name is (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Name(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID140512425
Molecular FormulaC28H22F2O8S2
Molecular Weight588.61 g/mol
Exact Mass588.07
IUPAC Name(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccccc3)C3CC1C2C3=O
InChIInChI=1S/C28H22F2O8S2/c29-28(30,27(33)37-24-21-16-20-22(23(21)31)25(24)36-26(20)32)40(34,35)38-39(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-22,24-25H,16H2
InChIKeyGFXUCZKTHRGTLU-UHFFFAOYSA-N
XLogP4.49
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate with MolForge

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Launch Full Analysis

Related Compounds

1,1-Difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
CID 21111907
Triphenylsulfonium 1,1-difluoro-2-(9-methacryloyloxy-4-oxo-5-oxatricyclo[4.2.1.03,7]-non-2-ylcarbonyloxy)-ethane-1-sulfonate
CID 86640942
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
CID 87123894
5-Oxo-1-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
CID 87130853
1,1,3,3,3-Pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
CID 87130855
1,1,3,3,3-Pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium
CID 87227718
2-[(5,8-Dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87679555
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-[methyl(diphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 140101336
(4-Oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 140187750
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 140187751
[3,3,4,4-Tetrafluoro-4-(triphenyl-lambda4-sulfanyl)oxysulfonylbutyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 140196306
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 142702448

Frequently Asked Questions

What is the IUPAC name of (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 140512425) is (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccccc3)C3CC1C2C3=O.
What is the InChIKey of (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is GFXUCZKTHRGTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2O8S2/c29-28(30,27(33)37-24-21-16-20-22(23(21)31)25(24)36-26(20)32)40(34,35)38-39(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-22,24-25H,16H2.
What are the key properties of (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
(5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 588.61 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dioxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 140512425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).