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

C20H24F2O6S — CID 59171085

IUPAC[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOOO)(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
InChIKeyVZNKXYXSPBQSQM-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.92
Rot. Bonds8

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

[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59171085) has the molecular formula C20H24F2O6S and a molecular weight of 430.47 g/mol. Its IUPAC name is [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59171085
Molecular FormulaC20H24F2O6S
Molecular Weight430.47 g/mol
Exact Mass430.13
IUPAC Name[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESCc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOOO)(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
InChIKeyVZNKXYXSPBQSQM-UHFFFAOYSA-N
XLogP4.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
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-(trioxidanylsulfanyl)acetate?
The IUPAC name of [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59171085) is [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is Cc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOOO)(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is VZNKXYXSPBQSQM-UHFFFAOYSA-N. 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.
What are the key properties of [3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 430.47 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 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-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59171085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).