(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

C14H17F3O3SSi — CID 11268138

IUPAC(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)c2ccccc2CC1
InChIInChI=1S/C14H17F3O3SSi/c1-22(2,3)12-9-8-10-6-4-5-7-11(10)13(12)20-21(18,19)14(15,16)17/h4-7H,8-9H2,1-3H3
InChIKeyCJHQJSWQECWVJQ-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.09
Rot. Bonds3

About (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 11268138) has the molecular formula C14H17F3O3SSi and a molecular weight of 350.43 g/mol. Its IUPAC name is (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID11268138
Molecular FormulaC14H17F3O3SSi
Molecular Weight350.43 g/mol
Exact Mass350.06
IUPAC Name(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)c2ccccc2CC1
InChIInChI=1S/C14H17F3O3SSi/c1-22(2,3)12-9-8-10-6-4-5-7-11(10)13(12)20-21(18,19)14(15,16)17/h4-7H,8-9H2,1-3H3
InChIKeyCJHQJSWQECWVJQ-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (CID 11268138) is (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is C[Si](C)(C)C1=C(OS(=O)(=O)C(F)(F)F)c2ccccc2CC1.
What is the InChIKey of (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is CJHQJSWQECWVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3SSi/c1-22(2,3)12-9-8-10-6-4-5-7-11(10)13(12)20-21(18,19)14(15,16)17/h4-7H,8-9H2,1-3H3.
What are the key properties of (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 350.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11268138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).