trifluoromethylsulfonyl 2-(1-adamantyl)acetate

C13H17F3O4S — CID 162562863

IUPACtrifluoromethylsulfonyl 2-(1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F3O4S/c14-13(15,16)21(18,19)20-11(17)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyIURGSDUIVZUGDS-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.99
Rot. Bonds3

About trifluoromethylsulfonyl 2-(1-adamantyl)acetate

trifluoromethylsulfonyl 2-(1-adamantyl)acetate (PubChem CID 162562863) has the molecular formula C13H17F3O4S and a molecular weight of 326.34 g/mol. Its IUPAC name is trifluoromethylsulfonyl 2-(1-adamantyl)acetate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 2-(1-adamantyl)acetate
PubChem CID162562863
Molecular FormulaC13H17F3O4S
Molecular Weight326.34 g/mol
Exact Mass326.08
IUPAC Nametrifluoromethylsulfonyl 2-(1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H17F3O4S/c14-13(15,16)21(18,19)20-11(17)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyIURGSDUIVZUGDS-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 2-(1-adamantyl)acetate?
The IUPAC name of trifluoromethylsulfonyl 2-(1-adamantyl)acetate (CID 162562863) is trifluoromethylsulfonyl 2-(1-adamantyl)acetate.
What is the SMILES notation for trifluoromethylsulfonyl 2-(1-adamantyl)acetate?
The canonical SMILES for trifluoromethylsulfonyl 2-(1-adamantyl)acetate is O=C(CC12CC3CC(CC(C3)C1)C2)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl 2-(1-adamantyl)acetate?
The InChIKey is IURGSDUIVZUGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O4S/c14-13(15,16)21(18,19)20-11(17)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2.
What are the key properties of trifluoromethylsulfonyl 2-(1-adamantyl)acetate?
trifluoromethylsulfonyl 2-(1-adamantyl)acetate has a molecular weight of 326.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 162562863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).