[2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate

C14H14F3NO4S — CID 59542373

IUPAC[2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate
SMILESCCC(CCC#N)C(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO4S/c1-2-10(6-5-9-18)13(19)11-7-3-4-8-12(11)22-23(20,21)14(15,16)17/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyRULJHYHQXCKFPK-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.43
Rot. Bonds7

About [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate

[2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate (PubChem CID 59542373) has the molecular formula C14H14F3NO4S and a molecular weight of 349.33 g/mol. Its IUPAC name is [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate
PubChem CID59542373
Molecular FormulaC14H14F3NO4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC Name[2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate
SMILESCCC(CCC#N)C(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H14F3NO4S/c1-2-10(6-5-9-18)13(19)11-7-3-4-8-12(11)22-23(20,21)14(15,16)17/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyRULJHYHQXCKFPK-UHFFFAOYSA-N
XLogP3.43
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate (CID 59542373) is [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate is CCC(CCC#N)C(=O)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate?
The InChIKey is RULJHYHQXCKFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4S/c1-2-10(6-5-9-18)13(19)11-7-3-4-8-12(11)22-23(20,21)14(15,16)17/h3-4,7-8,10H,2,5-6H2,1H3.
What are the key properties of [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate?
[2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate has a molecular weight of 349.33 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyano-2-ethylbutanoyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59542373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).