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

C12H16F4O3S — CID 23082468

IUPAC2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,17,18,19)
InChIKeyVZPWXICCZIIIHT-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.17
Rot. Bonds3

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

2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 23082468) has the molecular formula C12H16F4O3S and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID23082468
Molecular FormulaC12H16F4O3S
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,17,18,19)
InChIKeyVZPWXICCZIIIHT-UHFFFAOYSA-N
XLogP3.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 23082468) is 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is VZPWXICCZIIIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,17,18,19).
What are the key properties of 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 316.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 23082468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).