[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate

C17H21F4O8S- — CID 59814175

IUPAC[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
SMILESO=C(COC(=O)C(F)(SOO[O-])C(F)(F)F)OCC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C17H22F4O8S/c18-16(17(19,20)21,30-29-28-25)13(24)26-6-12(23)27-9-15-4-10-1-11(5-15)3-14(2-10,7-15)8-22/h10-11,22,25H,1-9H2/p-1
InChIKeySJPLWJFCHOPYNY-UHFFFAOYSA-M
MW461.41 g/mol
LogP1.75
Rot. Bonds9

About [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate

[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate (PubChem CID 59814175) has the molecular formula C17H21F4O8S- and a molecular weight of 461.41 g/mol. Its IUPAC name is [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate.

Molecular Properties

Compound Name[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
PubChem CID59814175
Molecular FormulaC17H21F4O8S-
Molecular Weight461.41 g/mol
Exact Mass461.09
IUPAC Name[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
SMILESO=C(COC(=O)C(F)(SOO[O-])C(F)(F)F)OCC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C17H22F4O8S/c18-16(17(19,20)21,30-29-28-25)13(24)26-6-12(23)27-9-15-4-10-1-11(5-15)3-14(2-10,7-15)8-22/h10-11,22,25H,1-9H2/p-1
InChIKeySJPLWJFCHOPYNY-UHFFFAOYSA-M
XLogP1.75
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
CID 59814326
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
CID 140513492
[3-(hydroxymethyl)-1-adamantyl]methyl 2-(2-bromoacetyl)oxyacetate
CID 87180153
(2-ethoxy-2-oxoethyl) 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59602062
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59547558
[3-[[2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate
CID 59814228
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140525095
2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 87141747
3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 87141637
[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
CID 58225798

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
The IUPAC name of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate (CID 59814175) is [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate.
What is the SMILES notation for [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
The canonical SMILES for [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate is O=C(COC(=O)C(F)(SOO[O-])C(F)(F)F)OCC12CC3CC(CC(CO)(C3)C1)C2.
What is the InChIKey of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
The InChIKey is SJPLWJFCHOPYNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22F4O8S/c18-16(17(19,20)21,30-29-28-25)13(24)26-6-12(23)27-9-15-4-10-1-11(5-15)3-14(2-10,7-15)8-22/h10-11,22,25H,1-9H2/p-1.
What are the key properties of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate?
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate has a molecular weight of 461.41 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate is sourced from PubChem (CID 59814175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).