2-dibutoxyphosphorylethyl trifluoromethanesulfonate

C11H22F3O6PS — CID 89111600

IUPAC2-dibutoxyphosphorylethyl trifluoromethanesulfonate
SMILESCCCCOP(=O)(CCOS(=O)(=O)C(F)(F)F)OCCCC
InChIInChI=1S/C11H22F3O6PS/c1-3-5-7-18-21(15,19-8-6-4-2)10-9-20-22(16,17)11(12,13)14/h3-10H2,1-2H3
InChIKeyOBXRNTIIDVJSMD-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.68
Rot. Bonds12

About 2-dibutoxyphosphorylethyl trifluoromethanesulfonate

2-dibutoxyphosphorylethyl trifluoromethanesulfonate (PubChem CID 89111600) has the molecular formula C11H22F3O6PS and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-dibutoxyphosphorylethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-dibutoxyphosphorylethyl trifluoromethanesulfonate
PubChem CID89111600
Molecular FormulaC11H22F3O6PS
Molecular Weight370.33 g/mol
Exact Mass370.08
IUPAC Name2-dibutoxyphosphorylethyl trifluoromethanesulfonate
SMILESCCCCOP(=O)(CCOS(=O)(=O)C(F)(F)F)OCCCC
InChIInChI=1S/C11H22F3O6PS/c1-3-5-7-18-21(15,19-8-6-4-2)10-9-20-22(16,17)11(12,13)14/h3-10H2,1-2H3
InChIKeyOBXRNTIIDVJSMD-UHFFFAOYSA-N
XLogP3.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dibutoxyphosphorylethyl trifluoromethanesulfonate?
The IUPAC name of 2-dibutoxyphosphorylethyl trifluoromethanesulfonate (CID 89111600) is 2-dibutoxyphosphorylethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-dibutoxyphosphorylethyl trifluoromethanesulfonate?
The canonical SMILES for 2-dibutoxyphosphorylethyl trifluoromethanesulfonate is CCCCOP(=O)(CCOS(=O)(=O)C(F)(F)F)OCCCC.
What is the InChIKey of 2-dibutoxyphosphorylethyl trifluoromethanesulfonate?
The InChIKey is OBXRNTIIDVJSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3O6PS/c1-3-5-7-18-21(15,19-8-6-4-2)10-9-20-22(16,17)11(12,13)14/h3-10H2,1-2H3.
What are the key properties of 2-dibutoxyphosphorylethyl trifluoromethanesulfonate?
2-dibutoxyphosphorylethyl trifluoromethanesulfonate has a molecular weight of 370.33 g/mol, XLogP of 3.68, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibutoxyphosphorylethyl trifluoromethanesulfonate is sourced from PubChem (CID 89111600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).