[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate

C23H32F2O9S — CID 59814228

IUPAC[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
SMILESO=C(COC(=O)C(F)(F)SOOO)OCC12CC3CC(C1)CC(COC(=O)C1CCCCC1)(C3)C2
InChIInChI=1S/C23H32F2O9S/c24-23(25,35-34-33-29)20(28)30-11-18(26)31-13-21-7-15-6-16(8-21)10-22(9-15,12-21)14-32-19(27)17-4-2-1-3-5-17/h15-17,29H,1-14H2
InChIKeyCEUQEKJRTYOSTM-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.45
Rot. Bonds11

About [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate

[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate (PubChem CID 59814228) has the molecular formula C23H32F2O9S and a molecular weight of 522.56 g/mol. Its IUPAC name is [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
PubChem CID59814228
Molecular FormulaC23H32F2O9S
Molecular Weight522.56 g/mol
Exact Mass522.17
IUPAC Name[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
SMILESO=C(COC(=O)C(F)(F)SOOO)OCC12CC3CC(C1)CC(COC(=O)C1CCCCC1)(C3)C2
InChIInChI=1S/C23H32F2O9S/c24-23(25,35-34-33-29)20(28)30-11-18(26)31-13-21-7-15-6-16(8-21)10-22(9-15,12-21)14-32-19(27)17-4-2-1-3-5-17/h15-17,29H,1-14H2
InChIKeyCEUQEKJRTYOSTM-UHFFFAOYSA-N
XLogP4.45
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 59171081
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
CID 59814326
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
CID 59839263
(2-cyclohexyloxy-2-oxoethyl) 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814218
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methyloctanoate;[3-[[2-(2,2-difluoropropanoyloxy)acetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;pentakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)
CID 160762689
(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140525095
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140513493
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 59839354
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate
CID 87180153

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate?
The IUPAC name of [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate (CID 59814228) is [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate?
The canonical SMILES for [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate is O=C(COC(=O)C(F)(F)SOOO)OCC12CC3CC(C1)CC(COC(=O)C1CCCCC1)(C3)C2.
What is the InChIKey of [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate?
The InChIKey is CEUQEKJRTYOSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O9S/c24-23(25,35-34-33-29)20(28)30-11-18(26)31-13-21-7-15-6-16(8-21)10-22(9-15,12-21)14-32-19(27)17-4-2-1-3-5-17/h15-17,29H,1-14H2.
What are the key properties of [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate?
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate has a molecular weight of 522.56 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 59814228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).