2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

C16H20F6O5S — CID 130402849

IUPAC2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OCC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C16H20F6O5S/c17-15(18,19)14(16(20,21)22,28(24,25)26)8-27-12(23)7-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-8H2,(H,24,25,26)
InChIKeyOJCCNWQTDUWCFY-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.89
Rot. Bonds5

About 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (PubChem CID 130402849) has the molecular formula C16H20F6O5S and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
PubChem CID130402849
Molecular FormulaC16H20F6O5S
Molecular Weight438.39 g/mol
Exact Mass438.09
IUPAC Name2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OCC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C16H20F6O5S/c17-15(18,19)14(16(20,21)22,28(24,25)26)8-27-12(23)7-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-8H2,(H,24,25,26)
InChIKeyOJCCNWQTDUWCFY-UHFFFAOYSA-N
XLogP3.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trifluoromethylsulfonyl 2-(1-adamantyl)acetate
CID 162562863
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid
CID 118651847
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
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
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
CID 139293242
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid
CID 130402948
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The IUPAC name of 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (CID 130402849) is 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.
What is the SMILES notation for 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The canonical SMILES for 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is O=C(CC12CC3CC(CC(C3)C1)C2)OCC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The InChIKey is OJCCNWQTDUWCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O5S/c17-15(18,19)14(16(20,21)22,28(24,25)26)8-27-12(23)7-13-4-9-1-10(5-13)3-11(2-9)6-13/h9-11H,1-8H2,(H,24,25,26).
What are the key properties of 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid has a molecular weight of 438.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is sourced from PubChem (CID 130402849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).