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

C22H28F2O4S — CID 59839315

IUPAC[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
SMILESCC(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)cc1
InChIInChI=1S/C22H28F2O4S/c1-14(2)17-3-5-18(6-4-17)21-10-15-7-16(11-21)9-20(8-15,12-21)13-27-19(25)22(23,24)29-28-26/h3-6,14-16,26H,7-13H2,1-2H3
InChIKeyFLBZWYBPSUJPFL-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.92
Rot. Bonds7

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

[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate (PubChem CID 59839315) has the molecular formula C22H28F2O4S and a molecular weight of 426.53 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
PubChem CID59839315
Molecular FormulaC22H28F2O4S
Molecular Weight426.53 g/mol
Exact Mass426.17
IUPAC Name[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
SMILESCC(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)cc1
InChIInChI=1S/C22H28F2O4S/c1-14(2)17-3-5-18(6-4-17)21-10-15-7-16(11-21)9-20(8-15,12-21)13-27-19(25)22(23,24)29-28-26/h3-6,14-16,26H,7-13H2,1-2H3
InChIKeyFLBZWYBPSUJPFL-UHFFFAOYSA-N
XLogP5.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate (CID 59839315) is [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate is CC(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
The InChIKey is FLBZWYBPSUJPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O4S/c1-14(2)17-3-5-18(6-4-17)21-10-15-7-16(11-21)9-20(8-15,12-21)13-27-19(25)22(23,24)29-28-26/h3-6,14-16,26H,7-13H2,1-2H3.
What are the key properties of [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate has a molecular weight of 426.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate is sourced from PubChem (CID 59839315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).