[3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate

C15H23F3O4S2Si — CID 134926043

IUPAC[3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CS1(OS(=O)(=O)C(F)(F)F)CCOCC1c1ccccc1
InChIInChI=1S/C15H23F3O4S2Si/c1-25(2,3)12-23(22-24(19,20)15(16,17)18)10-9-21-11-14(23)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyJYNXZJPOWGLDLD-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.22
Rot. Bonds5

About [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate

[3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate (PubChem CID 134926043) has the molecular formula C15H23F3O4S2Si and a molecular weight of 416.56 g/mol. Its IUPAC name is [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
PubChem CID134926043
Molecular FormulaC15H23F3O4S2Si
Molecular Weight416.56 g/mol
Exact Mass416.08
IUPAC Name[3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CS1(OS(=O)(=O)C(F)(F)F)CCOCC1c1ccccc1
InChIInChI=1S/C15H23F3O4S2Si/c1-25(2,3)12-23(22-24(19,20)15(16,17)18)10-9-21-11-14(23)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyJYNXZJPOWGLDLD-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
CID 134926042
[3-[4-(Trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
CID 134926973
Trifluoromethanesulfonate;trimethyl-[[3-(4-methylphenyl)-1,4-oxathian-4-ium-4-yl]methyl]silane
CID 176443615
Trifluoromethanesulfonate;trimethyl-[(3-phenyl-1,4-oxathian-4-ium-4-yl)methyl]silane
CID 176443616
Trifluoromethanesulfonate;trimethyl-[[3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane
CID 176443617
O-(2-phenylethyl) (4,4,4-trifluoro-1-trimethylsilylbutan-2-yl)sulfanylmethanethioate
CID 11749335
O-(2-phenylethyl) (3,3,3-trifluoro-1-trimethylsilylpropyl)sulfanylmethanethioate
CID 101135321
trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate
CID 10502999
trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane
CID 10503000
trimethyl-[[(3S)-3-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate
CID 10550828
trimethyl-[[(3S)-3-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane
CID 10550829
Dimethyl(2-phenylethoxy)sulfanium;trifluoromethanesulfonate
CID 10616565

Frequently Asked Questions

What is the IUPAC name of [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
The IUPAC name of [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate (CID 134926043) is [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate is C[Si](C)(C)CS1(OS(=O)(=O)C(F)(F)F)CCOCC1c1ccccc1.
What is the InChIKey of [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
The InChIKey is JYNXZJPOWGLDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4S2Si/c1-25(2,3)12-23(22-24(19,20)15(16,17)18)10-9-21-11-14(23)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
[3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate has a molecular weight of 416.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134926043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).