dipropoxyphosphorylmethyl trifluoromethanesulfonate

C8H16F3O6PS — CID 89187321

IUPACdipropoxyphosphorylmethyl trifluoromethanesulfonate
SMILESCCCOP(=O)(COS(=O)(=O)C(F)(F)F)OCCC
InChIInChI=1S/C8H16F3O6PS/c1-3-5-15-18(12,16-6-4-2)7-17-19(13,14)8(9,10)11/h3-7H2,1-2H3
InChIKeyBITPRBLRBCAMLC-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.86
Rot. Bonds9

About dipropoxyphosphorylmethyl trifluoromethanesulfonate

dipropoxyphosphorylmethyl trifluoromethanesulfonate (PubChem CID 89187321) has the molecular formula C8H16F3O6PS and a molecular weight of 328.25 g/mol. Its IUPAC name is dipropoxyphosphorylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namedipropoxyphosphorylmethyl trifluoromethanesulfonate
PubChem CID89187321
Molecular FormulaC8H16F3O6PS
Molecular Weight328.25 g/mol
Exact Mass328.04
IUPAC Namedipropoxyphosphorylmethyl trifluoromethanesulfonate
SMILESCCCOP(=O)(COS(=O)(=O)C(F)(F)F)OCCC
InChIInChI=1S/C8H16F3O6PS/c1-3-5-15-18(12,16-6-4-2)7-17-19(13,14)8(9,10)11/h3-7H2,1-2H3
InChIKeyBITPRBLRBCAMLC-UHFFFAOYSA-N
XLogP2.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.86
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'}

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Frequently Asked Questions

What is the IUPAC name of dipropoxyphosphorylmethyl trifluoromethanesulfonate?
The IUPAC name of dipropoxyphosphorylmethyl trifluoromethanesulfonate (CID 89187321) is dipropoxyphosphorylmethyl trifluoromethanesulfonate.
What is the SMILES notation for dipropoxyphosphorylmethyl trifluoromethanesulfonate?
The canonical SMILES for dipropoxyphosphorylmethyl trifluoromethanesulfonate is CCCOP(=O)(COS(=O)(=O)C(F)(F)F)OCCC.
What is the InChIKey of dipropoxyphosphorylmethyl trifluoromethanesulfonate?
The InChIKey is BITPRBLRBCAMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3O6PS/c1-3-5-15-18(12,16-6-4-2)7-17-19(13,14)8(9,10)11/h3-7H2,1-2H3.
What are the key properties of dipropoxyphosphorylmethyl trifluoromethanesulfonate?
dipropoxyphosphorylmethyl trifluoromethanesulfonate has a molecular weight of 328.25 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropoxyphosphorylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 89187321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).