[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate

C20H28F2O6S — CID 59839263

IUPAC[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
SMILESO=C(OC12CC3CC(CC(COC(=O)C(F)(F)SOO)(C3)C1)C2)C1CCCCC1
InChIInChI=1S/C20H28F2O6S/c21-20(22,29-28-25)17(24)26-12-18-7-13-6-14(8-18)10-19(9-13,11-18)27-16(23)15-4-2-1-3-5-15/h13-15,25H,1-12H2
InChIKeyRMUXTFMYQKULIH-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.72
Rot. Bonds7

About [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate

[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate (PubChem CID 59839263) has the molecular formula C20H28F2O6S and a molecular weight of 434.50 g/mol. Its IUPAC name is [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
PubChem CID59839263
Molecular FormulaC20H28F2O6S
Molecular Weight434.50 g/mol
Exact Mass434.16
IUPAC Name[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
SMILESO=C(OC12CC3CC(CC(COC(=O)C(F)(F)SOO)(C3)C1)C2)C1CCCCC1
InChIInChI=1S/C20H28F2O6S/c21-20(22,29-28-25)17(24)26-12-18-7-13-6-14(8-18)10-19(9-13,11-18)27-16(23)15-4-2-1-3-5-15/h13-15,25H,1-12H2
InChIKeyRMUXTFMYQKULIH-UHFFFAOYSA-N
XLogP4.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 59839354
[3-[(2,2-difluoro-2-oxidooxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 59839367
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228
[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 59171081
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 58225849
[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839287
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839277
[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839315
[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate;[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylcyclohexane-1-carboxylate;[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 165006782
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate?
The IUPAC name of [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate (CID 59839263) is [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate.
What is the SMILES notation for [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate?
The canonical SMILES for [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate is O=C(OC12CC3CC(CC(COC(=O)C(F)(F)SOO)(C3)C1)C2)C1CCCCC1.
What is the InChIKey of [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate?
The InChIKey is RMUXTFMYQKULIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O6S/c21-20(22,29-28-25)17(24)26-12-18-7-13-6-14(8-18)10-19(9-13,11-18)27-16(23)15-4-2-1-3-5-15/h13-15,25H,1-12H2.
What are the key properties of [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate?
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate has a molecular weight of 434.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate is sourced from PubChem (CID 59839263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).