[4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate

C14H16F3NO4SSi — CID 135051784

IUPAC[4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C14H16F3NO4SSi/c1-10(19)18-13-6-5-12(22-23(20,21)14(15,16)17)9-11(13)7-8-24(2,3)4/h5-6,9H,1-4H3,(H,18,19)
InChIKeyKBNORDDFBITIEJ-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.10
Rot. Bonds3

About [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate

[4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate (PubChem CID 135051784) has the molecular formula C14H16F3NO4SSi and a molecular weight of 379.43 g/mol. Its IUPAC name is [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate
PubChem CID135051784
Molecular FormulaC14H16F3NO4SSi
Molecular Weight379.43 g/mol
Exact Mass379.05
IUPAC Name[4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C14H16F3NO4SSi/c1-10(19)18-13-6-5-12(22-23(20,21)14(15,16)17)9-11(13)7-8-24(2,3)4/h5-6,9H,1-4H3,(H,18,19)
InChIKeyKBNORDDFBITIEJ-UHFFFAOYSA-N
XLogP3.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate (CID 135051784) is [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1C#C[Si](C)(C)C.
What is the InChIKey of [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate?
The InChIKey is KBNORDDFBITIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4SSi/c1-10(19)18-13-6-5-12(22-23(20,21)14(15,16)17)9-11(13)7-8-24(2,3)4/h5-6,9H,1-4H3,(H,18,19).
What are the key properties of [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate?
[4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate has a molecular weight of 379.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135051784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).