(3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate

C18H17F3O3SSi — CID 12027134

IUPAC(3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1ccc2ccc3ccccc3c2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H17F3O3SSi/c1-26(2,3)15-11-10-13-9-8-12-6-4-5-7-14(12)16(13)17(15)24-25(22,23)18(19,20)21/h4-11H,1-3H3
InChIKeyKOWDYMWNLNYUNO-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.77
Rot. Bonds3

About (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate

(3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate (PubChem CID 12027134) has the molecular formula C18H17F3O3SSi and a molecular weight of 398.48 g/mol. Its IUPAC name is (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate
PubChem CID12027134
Molecular FormulaC18H17F3O3SSi
Molecular Weight398.48 g/mol
Exact Mass398.06
IUPAC Name(3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1ccc2ccc3ccccc3c2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H17F3O3SSi/c1-26(2,3)15-11-10-13-9-8-12-6-4-5-7-14(12)16(13)17(15)24-25(22,23)18(19,20)21/h4-11H,1-3H3
InChIKeyKOWDYMWNLNYUNO-UHFFFAOYSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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 (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate?
The IUPAC name of (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate (CID 12027134) is (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate is C[Si](C)(C)c1ccc2ccc3ccccc3c2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate?
The InChIKey is KOWDYMWNLNYUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3SSi/c1-26(2,3)15-11-10-13-9-8-12-6-4-5-7-14(12)16(13)17(15)24-25(22,23)18(19,20)21/h4-11H,1-3H3.
What are the key properties of (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate?
(3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate has a molecular weight of 398.48 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-trimethylsilylphenanthren-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 12027134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).