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

C12H16F4O3S — CID 23082493

IUPAC2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,17,18,19)
InChIKeyHUNWOJJCOWMJHA-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.32
Rot. Bonds3

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

2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 23082493) has the molecular formula C12H16F4O3S and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID23082493
Molecular FormulaC12H16F4O3S
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,17,18,19)
InChIKeyHUNWOJJCOWMJHA-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid (CID 23082493) is 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is HUNWOJJCOWMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O3S/c13-11(14,12(15,16)20(17,18)19)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,17,18,19).
What are the key properties of 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid?
2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 316.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 23082493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).