diethoxyphosphorylmethyl trifluoromethanesulfonate

C6H12F3O6PS — CID 11833487

IUPACdiethoxyphosphorylmethyl trifluoromethanesulfonate
SMILESCCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC
InChIInChI=1S/C6H12F3O6PS/c1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9/h3-5H2,1-2H3
InChIKeyBNKDGTGYTVFGBY-UHFFFAOYSA-N
MW300.19 g/mol
LogP2.08
Rot. Bonds7

About diethoxyphosphorylmethyl trifluoromethanesulfonate

diethoxyphosphorylmethyl trifluoromethanesulfonate (PubChem CID 11833487) has the molecular formula C6H12F3O6PS and a molecular weight of 300.19 g/mol. Its IUPAC name is diethoxyphosphorylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namediethoxyphosphorylmethyl trifluoromethanesulfonate
PubChem CID11833487
Molecular FormulaC6H12F3O6PS
Molecular Weight300.19 g/mol
Exact Mass300.00
IUPAC Namediethoxyphosphorylmethyl trifluoromethanesulfonate
SMILESCCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC
InChIInChI=1S/C6H12F3O6PS/c1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9/h3-5H2,1-2H3
InChIKeyBNKDGTGYTVFGBY-UHFFFAOYSA-N
XLogP2.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze diethoxyphosphorylmethyl trifluoromethanesulfonate 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 diethoxyphosphorylmethyl trifluoromethanesulfonate?
The IUPAC name of diethoxyphosphorylmethyl trifluoromethanesulfonate (CID 11833487) is diethoxyphosphorylmethyl trifluoromethanesulfonate.
What is the SMILES notation for diethoxyphosphorylmethyl trifluoromethanesulfonate?
The canonical SMILES for diethoxyphosphorylmethyl trifluoromethanesulfonate is CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.
What is the InChIKey of diethoxyphosphorylmethyl trifluoromethanesulfonate?
The InChIKey is BNKDGTGYTVFGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3O6PS/c1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9/h3-5H2,1-2H3.
What are the key properties of diethoxyphosphorylmethyl trifluoromethanesulfonate?
diethoxyphosphorylmethyl trifluoromethanesulfonate has a molecular weight of 300.19 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphorylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 11833487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).