[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate

C22H28F2O4S — CID 59839287

IUPAC[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
SMILESCc1cc(C)c(C23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)c(C)c1
InChIInChI=1S/C22H28F2O4S/c1-13-4-14(2)18(15(3)5-13)21-9-16-6-17(10-21)8-20(7-16,11-21)12-27-19(25)22(23,24)29-28-26/h4-5,16-17,26H,6-12H2,1-3H3
InChIKeyOXXMDEQEAPCQHT-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.72
Rot. Bonds6

About [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate

[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate (PubChem CID 59839287) has the molecular formula C22H28F2O4S and a molecular weight of 426.53 g/mol. Its IUPAC name is [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate.

Molecular Properties

Compound Name[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
PubChem CID59839287
Molecular FormulaC22H28F2O4S
Molecular Weight426.53 g/mol
Exact Mass426.17
IUPAC Name[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
SMILESCc1cc(C)c(C23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)c(C)c1
InChIInChI=1S/C22H28F2O4S/c1-13-4-14(2)18(15(3)5-13)21-9-16-6-17(10-21)8-20(7-16,11-21)12-27-19(25)22(23,24)29-28-26/h4-5,16-17,26H,6-12H2,1-3H3
InChIKeyOXXMDEQEAPCQHT-UHFFFAOYSA-N
XLogP5.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.72
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-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
The IUPAC name of [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate (CID 59839287) is [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate.
What is the SMILES notation for [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
The canonical SMILES for [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate is Cc1cc(C)c(C23CC4CC(CC(COC(=O)C(F)(F)SOO)(C4)C2)C3)c(C)c1.
What is the InChIKey of [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
The InChIKey is OXXMDEQEAPCQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O4S/c1-13-4-14(2)18(15(3)5-13)21-9-16-6-17(10-21)8-20(7-16,11-21)12-27-19(25)22(23,24)29-28-26/h4-5,16-17,26H,6-12H2,1-3H3.
What are the key properties of [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate?
[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate has a molecular weight of 426.53 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate is sourced from PubChem (CID 59839287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).