[2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium

C27H24O2PS+ — CID 139734255

IUPAC[2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium
SMILESCS(=O)c1ccccc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O2PS/c1-31(29)27-20-12-11-19-25(27)26(28)21-30(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-20H,21H2,1H3/q+1
InChIKeyVFXLGWNBWYLOFR-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.60
Rot. Bonds7

About [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium

[2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium (PubChem CID 139734255) has the molecular formula C27H24O2PS+ and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium
PubChem CID139734255
Molecular FormulaC27H24O2PS+
Molecular Weight443.53 g/mol
Exact Mass443.12
IUPAC Name[2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium
SMILESCS(=O)c1ccccc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O2PS/c1-31(29)27-20-12-11-19-25(27)26(28)21-30(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-20H,21H2,1H3/q+1
InChIKeyVFXLGWNBWYLOFR-UHFFFAOYSA-N
XLogP4.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
2-[2-[(S)-methylsulfinyl]phenyl]acetic acid
CID 97358995
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748
2-oxopentyl(triphenyl)phosphanium
CID 20542903
[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926664
2-propanoylbenzenesulfinate
CID 138671512
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333
benzyl(triphenyl)phosphanium;2-(2-carboxyphenyl)sulfinylbenzoate
CID 18948060
[2-(methoxymethoxy)-2-oxoethyl]-triphenylphosphanium
CID 23119083
(3-chloro-2-oxopropyl)-triphenylphosphanium chloride
CID 2773628
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927333

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium?
The IUPAC name of [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium (CID 139734255) is [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium.
What is the SMILES notation for [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium?
The canonical SMILES for [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium is CS(=O)c1ccccc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium?
The InChIKey is VFXLGWNBWYLOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O2PS/c1-31(29)27-20-12-11-19-25(27)26(28)21-30(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-20H,21H2,1H3/q+1.
What are the key properties of [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium?
[2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium has a molecular weight of 443.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfinylphenyl)-2-oxoethyl]-triphenylphosphanium is sourced from PubChem (CID 139734255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).