[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C14H19F2O7S- — CID 59547558

IUPAC[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCC12CC3CC(O)(CC(CO)(C3)C1)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C14H20F2O7S/c15-14(16,24-23-22-20)10(18)21-8-12-2-9-1-11(4-12,7-17)5-13(19,3-9)6-12/h9,17,19-20H,1-8H2/p-1
InChIKeyREHVVOKHDKQIND-UHFFFAOYSA-M
MW369.36 g/mol
LogP0.69
Rot. Bonds7

About [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 59547558) has the molecular formula C14H19F2O7S- and a molecular weight of 369.36 g/mol. Its IUPAC name is [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID59547558
Molecular FormulaC14H19F2O7S-
Molecular Weight369.36 g/mol
Exact Mass369.08
IUPAC Name[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESO=C(OCC12CC3CC(O)(CC(CO)(C3)C1)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C14H20F2O7S/c15-14(16,24-23-22-20)10(18)21-8-12-2-9-1-11(4-12,7-17)5-13(19,3-9)6-12/h9,17,19-20H,1-8H2/p-1
InChIKeyREHVVOKHDKQIND-UHFFFAOYSA-M
XLogP0.69
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 50.69
H-Bond Donors ≤ 52
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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 59547558) is [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is O=C(OCC12CC3CC(O)(CC(CO)(C3)C1)C2)C(F)(F)SOO[O-].
What is the InChIKey of [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is REHVVOKHDKQIND-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20F2O7S/c15-14(16,24-23-22-20)10(18)21-8-12-2-9-1-11(4-12,7-17)5-13(19,3-9)6-12/h9,17,19-20H,1-8H2/p-1.
What are the key properties of [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 369.36 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 59547558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).