1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene

C12H16F3O3PS — CID 59609961

IUPAC1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene
SMILESCCOP(=O)(Cc1ccc(SC(F)(F)F)cc1)OCC
InChIInChI=1S/C12H16F3O3PS/c1-3-17-19(16,18-4-2)9-10-5-7-11(8-6-10)20-12(13,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyPEPDDELSIKGUJG-UHFFFAOYSA-N
MW328.29 g/mol
LogP5.06
Rot. Bonds7

About 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene

1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene (PubChem CID 59609961) has the molecular formula C12H16F3O3PS and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene
PubChem CID59609961
Molecular FormulaC12H16F3O3PS
Molecular Weight328.29 g/mol
Exact Mass328.05
IUPAC Name1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene
SMILESCCOP(=O)(Cc1ccc(SC(F)(F)F)cc1)OCC
InChIInChI=1S/C12H16F3O3PS/c1-3-17-19(16,18-4-2)9-10-5-7-11(8-6-10)20-12(13,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyPEPDDELSIKGUJG-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.29
LogP ≤ 55.06
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 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene (CID 59609961) is 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene is CCOP(=O)(Cc1ccc(SC(F)(F)F)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is PEPDDELSIKGUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3O3PS/c1-3-17-19(16,18-4-2)9-10-5-7-11(8-6-10)20-12(13,14)15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene?
1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 328.29 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 59609961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).