[triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate

C25H22NO2PS — CID 138963376

IUPAC[triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate
SMILESCC(=O)OP(Sc1ccccn1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22NO2PS/c1-21(27)28-29(22-13-5-2-6-14-22,23-15-7-3-8-16-23,24-17-9-4-10-18-24)30-25-19-11-12-20-26-25/h2-20H,1H3
InChIKeyWNNNWKXKUUCLMA-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.10
Rot. Bonds6

About [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate

[triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate (PubChem CID 138963376) has the molecular formula C25H22NO2PS and a molecular weight of 431.50 g/mol. Its IUPAC name is [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate.

Molecular Properties

Compound Name[triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate
PubChem CID138963376
Molecular FormulaC25H22NO2PS
Molecular Weight431.50 g/mol
Exact Mass431.11
IUPAC Name[triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate
SMILESCC(=O)OP(Sc1ccccn1)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22NO2PS/c1-21(27)28-29(22-13-5-2-6-14-22,23-15-7-3-8-16-23,24-17-9-4-10-18-24)30-25-19-11-12-20-26-25/h2-20H,1H3
InChIKeyWNNNWKXKUUCLMA-UHFFFAOYSA-N
XLogP5.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate?
The IUPAC name of [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate (CID 138963376) is [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate.
What is the SMILES notation for [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate?
The canonical SMILES for [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate is CC(=O)OP(Sc1ccccn1)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate?
The InChIKey is WNNNWKXKUUCLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO2PS/c1-21(27)28-29(22-13-5-2-6-14-22,23-15-7-3-8-16-23,24-17-9-4-10-18-24)30-25-19-11-12-20-26-25/h2-20H,1H3.
What are the key properties of [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate?
[triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate has a molecular weight of 431.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [triphenyl(pyridin-2-ylsulfanyl)-λ5-phosphanyl] acetate is sourced from PubChem (CID 138963376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).