trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate

C15H22ClF3O5SSi — CID 10502999

IUPACtrimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate
SMILESC[Si](C)(C)C[S+]1CCOC[C@@H]1c1ccc(C(F)(F)F)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H22F3OSSi.ClHO4/c1-21(2,3)11-20-9-8-19-10-14(20)12-4-6-13(7-5-12)15(16,17)18;2-1(3,4)5/h4-7,14H,8-11H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t14-,20?;/m1./s1
InChIKeyWLIBKCFBBMJBKF-VQISVFHGSA-M
MW434.94 g/mol
LogP-0.48
Rot. Bonds3

About trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate

trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate (PubChem CID 10502999) has the molecular formula C15H22ClF3O5SSi and a molecular weight of 434.94 g/mol. Its IUPAC name is trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate.

Molecular Properties

Compound Nametrimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate
PubChem CID10502999
Molecular FormulaC15H22ClF3O5SSi
Molecular Weight434.94 g/mol
Exact Mass434.06
IUPAC Nametrimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate
SMILESC[Si](C)(C)C[S+]1CCOC[C@@H]1c1ccc(C(F)(F)F)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H22F3OSSi.ClHO4/c1-21(2,3)11-20-9-8-19-10-14(20)12-4-6-13(7-5-12)15(16,17)18;2-1(3,4)5/h4-7,14H,8-11H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t14-,20?;/m1./s1
InChIKeyWLIBKCFBBMJBKF-VQISVFHGSA-M
XLogP-0.48
TPSA101.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(Trifluoromethyl)phenyl]-1,4-oxathiane
CID 10562499
[3-(4-Methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
CID 134926042
[3-Phenyl-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
CID 134926043
[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
3-(4-Methylphenyl)-1,4-oxathiane
CID 10845505
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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate?
The IUPAC name of trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate (CID 10502999) is trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate.
What is the SMILES notation for trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate?
The canonical SMILES for trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate is C[Si](C)(C)C[S+]1CCOC[C@@H]1c1ccc(C(F)(F)F)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate?
The InChIKey is WLIBKCFBBMJBKF-VQISVFHGSA-M. The full InChI is InChI=1S/C15H22F3OSSi.ClHO4/c1-21(2,3)11-20-9-8-19-10-14(20)12-4-6-13(7-5-12)15(16,17)18;2-1(3,4)5/h4-7,14H,8-11H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/t14-,20?;/m1./s1.
What are the key properties of trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate?
trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate has a molecular weight of 434.94 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(3S)-3-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium-4-yl]methyl]silane perchlorate is sourced from PubChem (CID 10502999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).