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

C20H23F2O5S- — CID 59839276

IUPAC[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate
SMILESCOc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SO[O-])(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O5S/c1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)28-27-24/h2-5,13-14,24H,6-12H2,1H3/p-1
InChIKeyURYZXRMXKARNDV-UHFFFAOYSA-M
MW413.46 g/mol
LogP3.61
Rot. Bonds7

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

[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate (PubChem CID 59839276) has the molecular formula C20H23F2O5S- and a molecular weight of 413.46 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate
PubChem CID59839276
Molecular FormulaC20H23F2O5S-
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate
SMILESCOc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SO[O-])(C4)C2)C3)cc1
InChIInChI=1S/C20H24F2O5S/c1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)28-27-24/h2-5,13-14,24H,6-12H2,1H3/p-1
InChIKeyURYZXRMXKARNDV-UHFFFAOYSA-M
XLogP3.61
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate?
The IUPAC name of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate (CID 59839276) is [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate?
The canonical SMILES for [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate is COc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SO[O-])(C4)C2)C3)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate?
The InChIKey is URYZXRMXKARNDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24F2O5S/c1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)28-27-24/h2-5,13-14,24H,6-12H2,1H3/p-1.
What are the key properties of [3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate?
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidooxysulfanylacetate has a molecular weight of 413.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 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-oxidooxysulfanylacetate is sourced from PubChem (CID 59839276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).