[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate

C23H34F2O6S — CID 59839354

IUPAC[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)CC1
InChIInChI=1S/C23H34F2O6S/c1-14(2)17-3-5-18(6-4-17)19(26)30-22-10-15-7-16(11-22)9-21(8-15,12-22)13-29-20(27)23(24,25)32-31-28/h14-18,28H,3-13H2,1-2H3
InChIKeyLCPBALJWOODWGH-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.60
Rot. Bonds8

About [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate

[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 59839354) has the molecular formula C23H34F2O6S and a molecular weight of 476.58 g/mol. Its IUPAC name is [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
PubChem CID59839354
Molecular FormulaC23H34F2O6S
Molecular Weight476.58 g/mol
Exact Mass476.20
IUPAC Name[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)CC1
InChIInChI=1S/C23H34F2O6S/c1-14(2)17-3-5-18(6-4-17)19(26)30-22-10-15-7-16(11-22)9-21(8-15,12-22)13-29-20(27)23(24,25)32-31-28/h14-18,28H,3-13H2,1-2H3
InChIKeyLCPBALJWOODWGH-UHFFFAOYSA-N
XLogP5.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.60
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] cyclohexanecarboxylate
CID 59839263
[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 58225849
[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-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 59171081
[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-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839287
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839277
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate (CID 59839354) is [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate is CC(C)C1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)CC1.
What is the InChIKey of [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is LCPBALJWOODWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2O6S/c1-14(2)17-3-5-18(6-4-17)19(26)30-22-10-15-7-16(11-22)9-21(8-15,12-22)13-29-20(27)23(24,25)32-31-28/h14-18,28H,3-13H2,1-2H3.
What are the key properties of [3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 5.60, 8 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] 4-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 59839354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).