1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid

C13H19FO5S — CID 123331204

IUPAC1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid
SMILESCC(F)(C(=O)OC1C2CC3CC(C2)CC1C3)S(=O)(=O)O
InChIInChI=1S/C13H19FO5S/c1-13(14,20(16,17)18)12(15)19-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,16,17,18)
InChIKeyQCCUZDFAJSWHKY-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.93
Rot. Bonds3

About 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid

1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid (PubChem CID 123331204) has the molecular formula C13H19FO5S and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid
PubChem CID123331204
Molecular FormulaC13H19FO5S
Molecular Weight306.36 g/mol
Exact Mass306.09
IUPAC Name1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid
SMILESCC(F)(C(=O)OC1C2CC3CC(C2)CC1C3)S(=O)(=O)O
InChIInChI=1S/C13H19FO5S/c1-13(14,20(16,17)18)12(15)19-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,16,17,18)
InChIKeyQCCUZDFAJSWHKY-UHFFFAOYSA-N
XLogP1.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid?
The IUPAC name of 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid (CID 123331204) is 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid is CC(F)(C(=O)OC1C2CC3CC(C2)CC1C3)S(=O)(=O)O.
What is the InChIKey of 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid?
The InChIKey is QCCUZDFAJSWHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO5S/c1-13(14,20(16,17)18)12(15)19-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,16,17,18).
What are the key properties of 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid?
1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid has a molecular weight of 306.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 123331204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).