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

C20H24F2O5S — CID 89227542

IUPAC[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
SMILESCOc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)OOS)(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O5S/c1-24-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-25-17(23)20(21,22)26-27-28/h2-5,13-14,28H,6-12H2,1H3
InChIKeyCXEGBAOOAPEMTQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.46
Rot. Bonds7

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

[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate (PubChem CID 89227542) 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-sulfanylperoxyacetate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
PubChem CID89227542
Molecular FormulaC20H24F2O5S
Molecular Weight414.47 g/mol
Exact Mass414.13
IUPAC Name[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
SMILESCOc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)OOS)(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O5S/c1-24-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-25-17(23)20(21,22)26-27-28/h2-5,13-14,28H,6-12H2,1H3
InChIKeyCXEGBAOOAPEMTQ-UHFFFAOYSA-N
XLogP4.46
TPSA53.99 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 ≤ 54.46
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate?
The IUPAC name of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate (CID 89227542) is [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate?
The canonical SMILES for [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate is COc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)OOS)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate?
The InChIKey is CXEGBAOOAPEMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O5S/c1-24-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-25-17(23)20(21,22)26-27-28/h2-5,13-14,28H,6-12H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate?
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate has a molecular weight of 414.47 g/mol, XLogP of 4.46, 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-sulfanylperoxyacetate is sourced from PubChem (CID 89227542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).