[benzyl(methyl)sulfonio]methyl-triphenylphosphanium

C27H27PS+2 — CID 134871917

IUPAC[benzyl(methyl)sulfonio]methyl-triphenylphosphanium
SMILESC[S+](Cc1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27PS/c1-29(22-24-14-6-2-7-15-24)23-28(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21H,22-23H2,1H3/q+2
InChIKeyLOAANROLPNYSFS-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.39
Rot. Bonds7

About [benzyl(methyl)sulfonio]methyl-triphenylphosphanium

[benzyl(methyl)sulfonio]methyl-triphenylphosphanium (PubChem CID 134871917) has the molecular formula C27H27PS+2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [benzyl(methyl)sulfonio]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[benzyl(methyl)sulfonio]methyl-triphenylphosphanium
PubChem CID134871917
Molecular FormulaC27H27PS+2
Molecular Weight414.55 g/mol
Exact Mass414.16
IUPAC Name[benzyl(methyl)sulfonio]methyl-triphenylphosphanium
SMILESC[S+](Cc1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27PS/c1-29(22-24-14-6-2-7-15-24)23-28(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21H,22-23H2,1H3/q+2
InChIKeyLOAANROLPNYSFS-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.39
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
ethyl(triphenyl)phosphanium;hexahydrofluoride
CID 174986237
ethyl(triphenyl)phosphanium;trifluorocopper(1-)
CID 19429065
triphenyl(2-phenylethyl)phosphanium chloride
CID 88746248
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
benzyl-methyl-(1-trimethylsilylethyl)sulfanium
CID 10452890
palladium;triphenyl(2-triphenylphosphaniumylethyl)phosphanium
CID 87290696
CID 172998208
CID 172998208
benzyl(triphenyl)phosphanium phenoxide
CID 18469640

Frequently Asked Questions

What is the IUPAC name of [benzyl(methyl)sulfonio]methyl-triphenylphosphanium?
The IUPAC name of [benzyl(methyl)sulfonio]methyl-triphenylphosphanium (CID 134871917) is [benzyl(methyl)sulfonio]methyl-triphenylphosphanium.
What is the SMILES notation for [benzyl(methyl)sulfonio]methyl-triphenylphosphanium?
The canonical SMILES for [benzyl(methyl)sulfonio]methyl-triphenylphosphanium is C[S+](Cc1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [benzyl(methyl)sulfonio]methyl-triphenylphosphanium?
The InChIKey is LOAANROLPNYSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27PS/c1-29(22-24-14-6-2-7-15-24)23-28(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21H,22-23H2,1H3/q+2.
What are the key properties of [benzyl(methyl)sulfonio]methyl-triphenylphosphanium?
[benzyl(methyl)sulfonio]methyl-triphenylphosphanium has a molecular weight of 414.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(methyl)sulfonio]methyl-triphenylphosphanium is sourced from PubChem (CID 134871917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).