[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

C20H21F2O7S- — CID 59814183

IUPAC[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(COC(=O)C(F)(F)SOO[O-])Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22F2O7S/c21-20(22,30-29-28-25)18(24)26-11-17(23)27-16-3-1-15(2-4-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,25H,5-11H2/p-1
InChIKeyZWXAJPYSIXACCR-UHFFFAOYSA-M
MW443.44 g/mol
LogP3.07
Rot. Bonds8

About [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59814183) has the molecular formula C20H21F2O7S- and a molecular weight of 443.44 g/mol. Its IUPAC name is [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59814183
Molecular FormulaC20H21F2O7S-
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(COC(=O)C(F)(F)SOO[O-])Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22F2O7S/c21-20(22,30-29-28-25)18(24)26-11-17(23)27-16-3-1-15(2-4-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,25H,5-11H2/p-1
InChIKeyZWXAJPYSIXACCR-UHFFFAOYSA-M
XLogP3.07
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59814183) is [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(COC(=O)C(F)(F)SOO[O-])Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is ZWXAJPYSIXACCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F2O7S/c21-20(22,30-29-28-25)18(24)26-11-17(23)27-16-3-1-15(2-4-16)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,25H,5-11H2/p-1.
What are the key properties of [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 443.44 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-adamantyl)phenoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59814183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).