2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

C15H22F2O5S — CID 88529207

IUPAC2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H22F2O5S/c1-9(15(16,17)23(19,20)21)22-13(18)8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3,(H,19,20,21)
InChIKeyIHHCZKCEKLSYSU-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 88529207) has the molecular formula C15H22F2O5S and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID88529207
Molecular FormulaC15H22F2O5S
Molecular Weight352.40 g/mol
Exact Mass352.12
IUPAC Name2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H22F2O5S/c1-9(15(16,17)23(19,20)21)22-13(18)8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3,(H,19,20,21)
InChIKeyIHHCZKCEKLSYSU-UHFFFAOYSA-N
XLogP3.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.01
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

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165088501
2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 130402849
trifluoromethylsulfonyl 2-(1-adamantyl)acetate
CID 162562863
2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
CID 139293242
2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992694
2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163687896
1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
CID 165006447
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
CID 165023301
1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 129070122
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 88529207) is 2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)CC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is IHHCZKCEKLSYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O5S/c1-9(15(16,17)23(19,20)21)22-13(18)8-14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3,(H,19,20,21).
What are the key properties of 2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 352.40 g/mol, XLogP of 3.01, 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]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 88529207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).