[1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate

C13H21F3O3S2 — CID 57122466

IUPAC[1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F3O3S2/c1-20(2,19-21(17,18)13(14,15)16)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3
InChIKeyPGWSWMYNDHMQEK-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.80
Rot. Bonds3

About [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate

[1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 57122466) has the molecular formula C13H21F3O3S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID57122466
Molecular FormulaC13H21F3O3S2
Molecular Weight346.44 g/mol
Exact Mass346.09
IUPAC Name[1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCS(C)(OS(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21F3O3S2/c1-20(2,19-21(17,18)13(14,15)16)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3
InChIKeyPGWSWMYNDHMQEK-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 57122466) is [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate is CS(C)(OS(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is PGWSWMYNDHMQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O3S2/c1-20(2,19-21(17,18)13(14,15)16)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3.
What are the key properties of [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 346.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-adamantyl(dimethyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 57122466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).