[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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Related Compounds

[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 158626237
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
CID 140513492
sodium [4-(hydroxymethyl)cyclohexyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870543
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 163736279
(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 71004713
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 162241418
(3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264691
1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 87157316
2-[[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
CID 160810744
[3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59171082

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).