3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid

C16H20F4O7S — CID 87141637

IUPAC3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
SMILESO=C(COC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20F4O7S/c17-15(16(18,19)20,28(23,24)25)13(22)26-7-12(21)27-8-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,23,24,25)
InChIKeyJZIFACFKISPLES-UHFFFAOYSA-N
MW432.39 g/mol
LogP2.41
Rot. Bonds6

About 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid

3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid (PubChem CID 87141637) has the molecular formula C16H20F4O7S and a molecular weight of 432.39 g/mol. Its IUPAC name is 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
PubChem CID87141637
Molecular FormulaC16H20F4O7S
Molecular Weight432.39 g/mol
Exact Mass432.09
IUPAC Name3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
SMILESO=C(COC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20F4O7S/c17-15(16(18,19)20,28(23,24)25)13(22)26-7-12(21)27-8-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,23,24,25)
InChIKeyJZIFACFKISPLES-UHFFFAOYSA-N
XLogP2.41
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 87141747
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate
CID 58106016
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 130402849
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate
CID 22639345
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The IUPAC name of 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid (CID 87141637) is 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid.
What is the SMILES notation for 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The canonical SMILES for 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid is O=C(COC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
The InChIKey is JZIFACFKISPLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O7S/c17-15(16(18,19)20,28(23,24)25)13(22)26-7-12(21)27-8-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,23,24,25).
What are the key properties of 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid?
3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid has a molecular weight of 432.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid is sourced from PubChem (CID 87141637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).