2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid

C15H23FO5S — CID 139293242

IUPAC2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
SMILESCCC(=O)OC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C15H23FO5S/c1-2-13(17)21-15(16,22(18,19)20)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-9H2,1H3,(H,18,19,20)
InChIKeyKXOQPQJAKLOWEZ-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.06
Rot. Bonds5

About 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid

2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid (PubChem CID 139293242) has the molecular formula C15H23FO5S and a molecular weight of 334.41 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
PubChem CID139293242
Molecular FormulaC15H23FO5S
Molecular Weight334.41 g/mol
Exact Mass334.13
IUPAC Name2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
SMILESCCC(=O)OC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C15H23FO5S/c1-2-13(17)21-15(16,22(18,19)20)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-9H2,1H3,(H,18,19,20)
InChIKeyKXOQPQJAKLOWEZ-UHFFFAOYSA-N
XLogP3.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.06
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-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid
CID 139293528
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 130402849
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
trifluoromethylsulfonyl 2-(1-adamantyl)acetate
CID 162562863
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid
CID 123299076
1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
CID 123591688

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid?
The IUPAC name of 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid (CID 139293242) is 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid?
The canonical SMILES for 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid is CCC(=O)OC(F)(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O.
What is the InChIKey of 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid?
The InChIKey is KXOQPQJAKLOWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO5S/c1-2-13(17)21-15(16,22(18,19)20)9-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-9H2,1H3,(H,18,19,20).
What are the key properties of 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid?
2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid has a molecular weight of 334.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid is sourced from PubChem (CID 139293242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).