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

C16H22F6O4S2Si — CID 134926973

IUPAC[3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CS1(OS(=O)(=O)C(F)(F)F)CCOCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F6O4S2Si/c1-29(2,3)11-27(26-28(23,24)16(20,21)22)9-8-25-10-14(27)12-4-6-13(7-5-12)15(17,18)19/h4-7,14H,8-11H2,1-3H3
InChIKeyGNPSKSRKORTLFT-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.24
Rot. Bonds5

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

[3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate (PubChem CID 134926973) has the molecular formula C16H22F6O4S2Si and a molecular weight of 484.56 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
PubChem CID134926973
Molecular FormulaC16H22F6O4S2Si
Molecular Weight484.56 g/mol
Exact Mass484.06
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
SMILESC[Si](C)(C)CS1(OS(=O)(=O)C(F)(F)F)CCOCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H22F6O4S2Si/c1-29(2,3)11-27(26-28(23,24)16(20,21)22)9-8-25-10-14(27)12-4-6-13(7-5-12)15(17,18)19/h4-7,14H,8-11H2,1-3H3
InChIKeyGNPSKSRKORTLFT-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.24
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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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate (CID 134926973) is [3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate is C[Si](C)(C)CS1(OS(=O)(=O)C(F)(F)F)CCOCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
The InChIKey is GNPSKSRKORTLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O4S2Si/c1-29(2,3)11-27(26-28(23,24)16(20,21)22)9-8-25-10-14(27)12-4-6-13(7-5-12)15(17,18)19/h4-7,14H,8-11H2,1-3H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate?
[3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate has a molecular weight of 484.56 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134926973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).