(3-diphenylphosphinothioyl-1-phenylpropyl) benzoate

C28H25O2PS — CID 25268290

IUPAC(3-diphenylphosphinothioyl-1-phenylpropyl) benzoate
SMILESO=C(OC(CCP(=S)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25O2PS/c29-28(24-15-7-2-8-16-24)30-27(23-13-5-1-6-14-23)21-22-31(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2
InChIKeyJETHEXTXKSLXCP-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.11
Rot. Bonds8

About (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate

(3-diphenylphosphinothioyl-1-phenylpropyl) benzoate (PubChem CID 25268290) has the molecular formula C28H25O2PS and a molecular weight of 456.55 g/mol. Its IUPAC name is (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate.

Molecular Properties

Compound Name(3-diphenylphosphinothioyl-1-phenylpropyl) benzoate
PubChem CID25268290
Molecular FormulaC28H25O2PS
Molecular Weight456.55 g/mol
Exact Mass456.13
IUPAC Name(3-diphenylphosphinothioyl-1-phenylpropyl) benzoate
SMILESO=C(OC(CCP(=S)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25O2PS/c29-28(24-15-7-2-8-16-24)30-27(23-13-5-1-6-14-23)21-22-31(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2
InChIKeyJETHEXTXKSLXCP-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylhexyl benzoate
CID 57263824
[(1R)-3-methyl-1-phenylbutyl] benzoate
CID 15503412
[(Z)-1-phenylpent-3-enyl] benzoate
CID 15142799
(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886
(2-benzoyloxy-2-phenylethyl)-ethyl-dimethylazanium
CID 24833212
[1-(4-acetylphenyl)-4-phenylbutyl] benzoate
CID 102495089
[1-(4-carbamoylphenyl)-4-phenylbutyl] benzoate
CID 102495090
[(1S)-1-phenyl-2-piperidin-1-ylethyl] benzoate
CID 177441507
[hydroxy(phenyl)methyl] benzoate
CID 22715526
[(1S,2S)-2-diphenylphosphoryloxy-5-oxo-1,5-diphenylpentyl] benzoate
CID 11399001
1-phenylethyl benzoate
CID 174857426
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037

Frequently Asked Questions

What is the IUPAC name of (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate?
The IUPAC name of (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate (CID 25268290) is (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate.
What is the SMILES notation for (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate?
The canonical SMILES for (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate is O=C(OC(CCP(=S)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate?
The InChIKey is JETHEXTXKSLXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25O2PS/c29-28(24-15-7-2-8-16-24)30-27(23-13-5-1-6-14-23)21-22-31(32,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2.
What are the key properties of (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate?
(3-diphenylphosphinothioyl-1-phenylpropyl) benzoate has a molecular weight of 456.55 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diphenylphosphinothioyl-1-phenylpropyl) benzoate is sourced from PubChem (CID 25268290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).