2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

C17H20F6O7S — CID 87141747

IUPAC2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=C(COC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20F6O7S/c18-16(19,20)15(17(21,22)23,31(26,27)28)13(25)29-7-12(24)30-8-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,26,27,28)
InChIKeyHLQMVQMKKSUCOO-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.04
Rot. Bonds6

About 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (PubChem CID 87141747) has the molecular formula C17H20F6O7S and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
PubChem CID87141747
Molecular FormulaC17H20F6O7S
Molecular Weight482.40 g/mol
Exact Mass482.08
IUPAC Name2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=C(COC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20F6O7S/c18-16(19,20)15(17(21,22)23,31(26,27)28)13(25)29-7-12(24)30-8-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,26,27,28)
InChIKeyHLQMVQMKKSUCOO-UHFFFAOYSA-N
XLogP3.04
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1-adamantylmethoxy)-2-oxoethoxy]-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 87141637
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
1-adamantylmethyl 2-(2-chloroacetyl)oxyacetate
CID 58106016
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 130402849
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140513493
1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid
CID 87141687

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The IUPAC name of 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (CID 87141747) is 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.
What is the SMILES notation for 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The canonical SMILES for 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is O=C(COC(=O)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The InChIKey is HLQMVQMKKSUCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O7S/c18-16(19,20)15(17(21,22)23,31(26,27)28)13(25)29-7-12(24)30-8-14-4-9-1-10(5-14)3-11(2-9)6-14/h9-11H,1-8H2,(H,26,27,28).
What are the key properties of 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid has a molecular weight of 482.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylmethoxy)-2-oxoethoxy]carbonyl-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is sourced from PubChem (CID 87141747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).