(3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate

C14H20F3NO4SSi — CID 132837167

IUPAC(3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1c(OS(=O)(=O)C(F)(F)F)cccc1N1CCOCC1
InChIInChI=1S/C14H20F3NO4SSi/c1-24(2,3)13-11(18-7-9-21-10-8-18)5-4-6-12(13)22-23(19,20)14(15,16)17/h4-6H,7-10H2,1-3H3
InChIKeyIUGQKBYYIRRAJO-UHFFFAOYSA-N
MW383.46 g/mol
LogP2.30
Rot. Bonds4

About (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate

(3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 132837167) has the molecular formula C14H20F3NO4SSi and a molecular weight of 383.46 g/mol. Its IUPAC name is (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID132837167
Molecular FormulaC14H20F3NO4SSi
Molecular Weight383.46 g/mol
Exact Mass383.08
IUPAC Name(3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1c(OS(=O)(=O)C(F)(F)F)cccc1N1CCOCC1
InChIInChI=1S/C14H20F3NO4SSi/c1-24(2,3)13-11(18-7-9-21-10-8-18)5-4-6-12(13)22-23(19,20)14(15,16)17/h4-6H,7-10H2,1-3H3
InChIKeyIUGQKBYYIRRAJO-UHFFFAOYSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 132837167) is (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate is C[Si](C)(C)c1c(OS(=O)(=O)C(F)(F)F)cccc1N1CCOCC1.
What is the InChIKey of (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is IUGQKBYYIRRAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO4SSi/c1-24(2,3)13-11(18-7-9-21-10-8-18)5-4-6-12(13)22-23(19,20)14(15,16)17/h4-6H,7-10H2,1-3H3.
What are the key properties of (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 383.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 132837167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).