[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate

C20H24F2O5S — CID 59839277

IUPAC[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
SMILESCOc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O5S/c1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)28-27-24/h2-5,13-14,24H,6-12H2,1H3
InChIKeyURYZXRMXKARNDV-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.81
Rot. Bonds7

About [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate

[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate (PubChem CID 59839277) has the molecular formula C20H24F2O5S and a molecular weight of 414.47 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
PubChem CID59839277
Molecular FormulaC20H24F2O5S
Molecular Weight414.47 g/mol
Exact Mass414.13
IUPAC Name[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
SMILESCOc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O5S/c1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)28-27-24/h2-5,13-14,24H,6-12H2,1H3
InChIKeyURYZXRMXKARNDV-UHFFFAOYSA-N
XLogP4.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839315
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
CID 89227542
[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839287
[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
CID 88869779
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 159570646
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 157312743
[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-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 91042953
[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 158614625
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
CID 59839263

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
The IUPAC name of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate (CID 59839277) is [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
The canonical SMILES for [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate is COc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
The InChIKey is URYZXRMXKARNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O5S/c1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)28-27-24/h2-5,13-14,24H,6-12H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate has a molecular weight of 414.47 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate is sourced from PubChem (CID 59839277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).