2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid

C12H17F3O3S — CID 90071062

IUPAC2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17F3O3S/c13-10(12(14,15)19(16,17)18)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2,(H,16,17,18)
InChIKeyPLRZXRSGAYHRLU-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.02
Rot. Bonds3

About 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid

2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid (PubChem CID 90071062) has the molecular formula C12H17F3O3S and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid
PubChem CID90071062
Molecular FormulaC12H17F3O3S
Molecular Weight298.33 g/mol
Exact Mass298.09
IUPAC Name2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17F3O3S/c13-10(12(14,15)19(16,17)18)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2,(H,16,17,18)
InChIKeyPLRZXRSGAYHRLU-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid?
The IUPAC name of 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid (CID 90071062) is 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid?
The canonical SMILES for 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid?
The InChIKey is PLRZXRSGAYHRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3S/c13-10(12(14,15)19(16,17)18)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2,(H,16,17,18).
What are the key properties of 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid?
2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid has a molecular weight of 298.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1,2-trifluoroethanesulfonic acid is sourced from PubChem (CID 90071062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).