3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid

C13H20O5S — CID 146575447

IUPAC3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O5S/c14-12(1-2-19(15,16)17)18-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,15,16,17)
InChIKeyLZAJDBQKYIWIHY-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.78
Rot. Bonds4

About 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid

3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid (PubChem CID 146575447) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
PubChem CID146575447
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Name3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
SMILESO=C(CCS(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O5S/c14-12(1-2-19(15,16)17)18-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,15,16,17)
InChIKeyLZAJDBQKYIWIHY-UHFFFAOYSA-N
XLogP1.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.78
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 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid (CID 146575447) is 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid is O=C(CCS(=O)(=O)O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid?
The InChIKey is LZAJDBQKYIWIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c14-12(1-2-19(15,16)17)18-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,15,16,17).
What are the key properties of 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid?
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid has a molecular weight of 288.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 146575447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).