1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene

C17H21O4PS — CID 134216339

IUPAC1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene
SMILESCCOP(=O)(CSc1ccc(Oc2ccccc2)cc1)OCC
InChIInChI=1S/C17H21O4PS/c1-3-19-22(18,20-4-2)14-23-17-12-10-16(11-13-17)21-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
InChIKeyPPDKKDDCKQSAPV-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.79
Rot. Bonds9

About 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene

1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene (PubChem CID 134216339) has the molecular formula C17H21O4PS and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene
PubChem CID134216339
Molecular FormulaC17H21O4PS
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene
SMILESCCOP(=O)(CSc1ccc(Oc2ccccc2)cc1)OCC
InChIInChI=1S/C17H21O4PS/c1-3-19-22(18,20-4-2)14-23-17-12-10-16(11-13-17)21-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3
InChIKeyPPDKKDDCKQSAPV-UHFFFAOYSA-N
XLogP5.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(diethoxyphosphorylmethylsulfanyl)aniline
CID 54441509
[chloromethyl(ethoxy)phosphoryl]oxybenzene
CID 71429135
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046
1-diethylphosphoryl-4-phenoxybenzene
CID 139885609
[ethoxy(phenylsulfanyl)phosphoryl]oxybenzene
CID 67093206
1-[benzyl(ethoxy)phosphoryl]oxy-4-methoxybenzene
CID 137470189
ethane;phenoxybenzene;propane
CID 90923491
1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene
CID 3090414
(1-diethoxyphosphoryl-2-phenylsulfanylethyl) diethyl phosphate
CID 11683306
[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 28292
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
2-[[ethoxy(phenoxy)phosphoryl]methyl]furan
CID 137470187

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene?
The IUPAC name of 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene (CID 134216339) is 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene?
The canonical SMILES for 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene is CCOP(=O)(CSc1ccc(Oc2ccccc2)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene?
The InChIKey is PPDKKDDCKQSAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O4PS/c1-3-19-22(18,20-4-2)14-23-17-12-10-16(11-13-17)21-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene?
1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene has a molecular weight of 352.39 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethylsulfanyl)-4-phenoxybenzene is sourced from PubChem (CID 134216339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).