[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C20H23F2O6S- — CID 59171084

IUPAC[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O6S/c1-13-2-4-16(5-3-13)26-19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)29-28-27-24/h2-5,14-15,24H,6-12H2,1H3/p-1
InChIKeyVZNKXYXSPBQSQM-UHFFFAOYSA-M
MW429.46 g/mol
LogP3.72
Rot. Bonds8

About [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59171084) has the molecular formula C20H23F2O6S- and a molecular weight of 429.46 g/mol. Its IUPAC name is [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59171084
Molecular FormulaC20H23F2O6S-
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O6S/c1-13-2-4-16(5-3-13)26-19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)29-28-27-24/h2-5,14-15,24H,6-12H2,1H3/p-1
InChIKeyVZNKXYXSPBQSQM-UHFFFAOYSA-M
XLogP3.72
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59171084) is [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is Cc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is VZNKXYXSPBQSQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24F2O6S/c1-13-2-4-16(5-3-13)26-19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)29-28-27-24/h2-5,14-15,24H,6-12H2,1H3/p-1.
What are the key properties of [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 429.46 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59171084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).