dibutoxyphosphanylmethyl trifluoromethanesulfonate

C10H20F3O5PS — CID 89341391

IUPACdibutoxyphosphanylmethyl trifluoromethanesulfonate
SMILESCCCCOP(COS(=O)(=O)C(F)(F)F)OCCCC
InChIInChI=1S/C10H20F3O5PS/c1-3-5-7-16-19(17-8-6-4-2)9-18-20(14,15)10(11,12)13/h3-9H2,1-2H3
InChIKeyICRZIOAVZKIGNB-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.76
Rot. Bonds11

About dibutoxyphosphanylmethyl trifluoromethanesulfonate

dibutoxyphosphanylmethyl trifluoromethanesulfonate (PubChem CID 89341391) has the molecular formula C10H20F3O5PS and a molecular weight of 340.30 g/mol. Its IUPAC name is dibutoxyphosphanylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namedibutoxyphosphanylmethyl trifluoromethanesulfonate
PubChem CID89341391
Molecular FormulaC10H20F3O5PS
Molecular Weight340.30 g/mol
Exact Mass340.07
IUPAC Namedibutoxyphosphanylmethyl trifluoromethanesulfonate
SMILESCCCCOP(COS(=O)(=O)C(F)(F)F)OCCCC
InChIInChI=1S/C10H20F3O5PS/c1-3-5-7-16-19(17-8-6-4-2)9-18-20(14,15)10(11,12)13/h3-9H2,1-2H3
InChIKeyICRZIOAVZKIGNB-UHFFFAOYSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dibutoxyphosphanylmethyl trifluoromethanesulfonate?
The IUPAC name of dibutoxyphosphanylmethyl trifluoromethanesulfonate (CID 89341391) is dibutoxyphosphanylmethyl trifluoromethanesulfonate.
What is the SMILES notation for dibutoxyphosphanylmethyl trifluoromethanesulfonate?
The canonical SMILES for dibutoxyphosphanylmethyl trifluoromethanesulfonate is CCCCOP(COS(=O)(=O)C(F)(F)F)OCCCC.
What is the InChIKey of dibutoxyphosphanylmethyl trifluoromethanesulfonate?
The InChIKey is ICRZIOAVZKIGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3O5PS/c1-3-5-7-16-19(17-8-6-4-2)9-18-20(14,15)10(11,12)13/h3-9H2,1-2H3.
What are the key properties of dibutoxyphosphanylmethyl trifluoromethanesulfonate?
dibutoxyphosphanylmethyl trifluoromethanesulfonate has a molecular weight of 340.30 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxyphosphanylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 89341391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).