3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one

C22H21O4PS — CID 134845741

IUPAC3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one
SMILESCC(CC(=O)c1ccccc1)SP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H21O4PS/c1-18(17-22(23)19-11-5-2-6-12-19)28-27(24,25-20-13-7-3-8-14-20)26-21-15-9-4-10-16-21/h2-16,18H,17H2,1H3
InChIKeyQRZVTFOHUJJIPG-UHFFFAOYSA-N
MW412.45 g/mol
LogP6.65
Rot. Bonds9

About 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one

3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one (PubChem CID 134845741) has the molecular formula C22H21O4PS and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one
PubChem CID134845741
Molecular FormulaC22H21O4PS
Molecular Weight412.45 g/mol
Exact Mass412.09
IUPAC Name3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one
SMILESCC(CC(=O)c1ccccc1)SP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H21O4PS/c1-18(17-22(23)19-11-5-2-6-12-19)28-27(24,25-20-13-7-3-8-14-20)26-21-15-9-4-10-16-21/h2-16,18H,17H2,1H3
InChIKeyQRZVTFOHUJJIPG-UHFFFAOYSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one?
The IUPAC name of 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one (CID 134845741) is 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one is CC(CC(=O)c1ccccc1)SP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one?
The InChIKey is QRZVTFOHUJJIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O4PS/c1-18(17-22(23)19-11-5-2-6-12-19)28-27(24,25-20-13-7-3-8-14-20)26-21-15-9-4-10-16-21/h2-16,18H,17H2,1H3.
What are the key properties of 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one?
3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one has a molecular weight of 412.45 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenoxyphosphorylsulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 134845741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).