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

C19H22F2O4S — CID 89227553

IUPAC[4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
SMILESO=C(OCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)OOS
InChIInChI=1S/C19H22F2O4S/c20-19(21,24-25-26)17(22)23-11-12-1-3-16(4-2-12)18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,26H,5-11H2
InChIKeyFPQOTUGGRCMWNU-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.58
Rot. Bonds6

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

[4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate (PubChem CID 89227553) has the molecular formula C19H22F2O4S and a molecular weight of 384.44 g/mol. Its IUPAC name is [4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate.

Molecular Properties

Compound Name[4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
PubChem CID89227553
Molecular FormulaC19H22F2O4S
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC Name[4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
SMILESO=C(OCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)OOS
InChIInChI=1S/C19H22F2O4S/c20-19(21,24-25-26)17(22)23-11-12-1-3-16(4-2-12)18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,26H,5-11H2
InChIKeyFPQOTUGGRCMWNU-UHFFFAOYSA-N
XLogP4.58
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.58
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate?
The IUPAC name of [4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate (CID 89227553) is [4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate.
What is the SMILES notation for [4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate?
The canonical SMILES for [4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate is O=C(OCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)OOS.
What is the InChIKey of [4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate?
The InChIKey is FPQOTUGGRCMWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O4S/c20-19(21,24-25-26)17(22)23-11-12-1-3-16(4-2-12)18-8-13-5-14(9-18)7-15(6-13)10-18/h1-4,13-15,26H,5-11H2.
What are the key properties of [4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate?
[4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate has a molecular weight of 384.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)phenyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate is sourced from PubChem (CID 89227553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).