[tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate

C25H31B2F8PS — CID 134893435

IUPAC[tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate
SMILESCC[S+](C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C25H31PS.2BF4/c1-5-27(25(2,3)4)21-26(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24;2*2-1(3,4)5/h6-20H,5,21H2,1-4H3;;/q+2;2*-1
InChIKeyQZVWCPYJGXMNIH-UHFFFAOYSA-N
MW568.17 g/mol
LogP7.97
Rot. Bonds6

About [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate

[tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate (PubChem CID 134893435) has the molecular formula C25H31B2F8PS and a molecular weight of 568.17 g/mol. Its IUPAC name is [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate.

Molecular Properties

Compound Name[tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate
PubChem CID134893435
Molecular FormulaC25H31B2F8PS
Molecular Weight568.17 g/mol
Exact Mass568.19
IUPAC Name[tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate
SMILESCC[S+](C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C25H31PS.2BF4/c1-5-27(25(2,3)4)21-26(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24;2*2-1(3,4)5/h6-20H,5,21H2,1-4H3;;/q+2;2*-1
InChIKeyQZVWCPYJGXMNIH-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.17
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-triphenylphosphaniumyl-2-(triphenylphosphaniumylmethyl)propyl]-triphenylphosphanium
CID 101168782
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333
ethyl(triphenyl)phosphanium;hexahydrofluoride
CID 174986237
ethyl(triphenyl)phosphanium;trifluorocopper(1-)
CID 19429065
ethyl(triphenyl)phosphanium hexafluorophosphate
CID 22677091
CID 172998208
CID 172998208
tris(ethyl(triphenyl)phosphanium);phosphite
CID 157236342
triphenyl(propyl)phosphanium;hydrochloride
CID 118516578
azane;ethyl(triphenyl)phosphanium;iodide;hydroiodide
CID 174751810
ethyl(triphenyl)phosphanium;phosphane;iodide;hydroiodide
CID 174900337
3,3-dimethylbutyl(triphenyl)phosphanium bromide
CID 71363385
(2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate
CID 10600883

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate?
The IUPAC name of [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate (CID 134893435) is [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate.
What is the SMILES notation for [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate?
The canonical SMILES for [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate is CC[S+](C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate?
The InChIKey is QZVWCPYJGXMNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31PS.2BF4/c1-5-27(25(2,3)4)21-26(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24;2*2-1(3,4)5/h6-20H,5,21H2,1-4H3;;/q+2;2*-1.
What are the key properties of [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate?
[tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate has a molecular weight of 568.17 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(ethyl)sulfonio]methyl-triphenylphosphanium ditetrafluoroborate is sourced from PubChem (CID 134893435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).