1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene

C12H16F3O5PS — CID 59609959

IUPAC1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
SMILESCCOP(=O)(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)OCC
InChIInChI=1S/C12H16F3O5PS/c1-3-19-21(16,20-4-2)9-10-5-7-11(8-6-10)22(17,18)12(13,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyIQOSGJZYKKVSCS-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.75
Rot. Bonds7

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

1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene (PubChem CID 59609959) has the molecular formula C12H16F3O5PS and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
PubChem CID59609959
Molecular FormulaC12H16F3O5PS
Molecular Weight360.29 g/mol
Exact Mass360.04
IUPAC Name1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
SMILESCCOP(=O)(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)OCC
InChIInChI=1S/C12H16F3O5PS/c1-3-19-21(16,20-4-2)9-10-5-7-11(8-6-10)22(17,18)12(13,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyIQOSGJZYKKVSCS-UHFFFAOYSA-N
XLogP3.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene (CID 59609959) is 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene is CCOP(=O)(Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is IQOSGJZYKKVSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3O5PS/c1-3-19-21(16,20-4-2)9-10-5-7-11(8-6-10)22(17,18)12(13,14)15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene?
1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 360.29 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 59609959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).