(3-methylsulfinylphenyl)methyl-triphenylphosphanium

C26H24OPS+ — CID 139734572

IUPAC(3-methylsulfinylphenyl)methyl-triphenylphosphanium
SMILESCS(=O)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H24OPS/c1-29(27)26-19-11-12-22(20-26)21-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20H,21H2,1H3/q+1
InChIKeyKYVCLXBPMVFKKS-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.92
Rot. Bonds6

About (3-methylsulfinylphenyl)methyl-triphenylphosphanium

(3-methylsulfinylphenyl)methyl-triphenylphosphanium (PubChem CID 139734572) has the molecular formula C26H24OPS+ and a molecular weight of 415.52 g/mol. Its IUPAC name is (3-methylsulfinylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(3-methylsulfinylphenyl)methyl-triphenylphosphanium
PubChem CID139734572
Molecular FormulaC26H24OPS+
Molecular Weight415.52 g/mol
Exact Mass415.13
IUPAC Name(3-methylsulfinylphenyl)methyl-triphenylphosphanium
SMILESCS(=O)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H24OPS/c1-29(27)26-19-11-12-22(20-26)21-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20H,21H2,1H3/q+1
InChIKeyKYVCLXBPMVFKKS-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
[3-(chloromethyl)phenyl]methyl-triphenylphosphanium chloride
CID 19744545
[3-(methoxymethyl)phenyl]methyl-triphenylphosphanium bromide
CID 45043532
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
CID 88721522
(3-ethenylphenyl)methyl-triphenylphosphanium
CID 22627875
triphenyl-[[3-(trifluoromethyl)phenyl]methyl]phosphanium
CID 11114323
(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide
CID 126957532
triphenyl-[[7-(triphenylphosphaniumylmethyl)naphthalen-2-yl]methyl]phosphanium
CID 11051135
bromomethane;3-(hydroxymethyl)phenol;(3-hydroxyphenyl)methyl-triphenylphosphanium;bromide
CID 160807676

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfinylphenyl)methyl-triphenylphosphanium?
The IUPAC name of (3-methylsulfinylphenyl)methyl-triphenylphosphanium (CID 139734572) is (3-methylsulfinylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (3-methylsulfinylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (3-methylsulfinylphenyl)methyl-triphenylphosphanium is CS(=O)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (3-methylsulfinylphenyl)methyl-triphenylphosphanium?
The InChIKey is KYVCLXBPMVFKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24OPS/c1-29(27)26-19-11-12-22(20-26)21-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-20H,21H2,1H3/q+1.
What are the key properties of (3-methylsulfinylphenyl)methyl-triphenylphosphanium?
(3-methylsulfinylphenyl)methyl-triphenylphosphanium has a molecular weight of 415.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfinylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 139734572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).