phosphonooxymethyl trifluoromethanesulfonate

C2H4F3O7PS — CID 141077875

IUPACphosphonooxymethyl trifluoromethanesulfonate
SMILESO=P(O)(O)OCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C2H4F3O7PS/c3-2(4,5)14(9,10)12-1-11-13(6,7)8/h1H2,(H2,6,7,8)
InChIKeyITRIGEMYHQYUAV-UHFFFAOYSA-N
MW260.08 g/mol
LogP-0.08
Rot. Bonds4

About phosphonooxymethyl trifluoromethanesulfonate

phosphonooxymethyl trifluoromethanesulfonate (PubChem CID 141077875) has the molecular formula C2H4F3O7PS and a molecular weight of 260.08 g/mol. Its IUPAC name is phosphonooxymethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namephosphonooxymethyl trifluoromethanesulfonate
PubChem CID141077875
Molecular FormulaC2H4F3O7PS
Molecular Weight260.08 g/mol
Exact Mass259.94
IUPAC Namephosphonooxymethyl trifluoromethanesulfonate
SMILESO=P(O)(O)OCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C2H4F3O7PS/c3-2(4,5)14(9,10)12-1-11-13(6,7)8/h1H2,(H2,6,7,8)
InChIKeyITRIGEMYHQYUAV-UHFFFAOYSA-N
XLogP-0.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Related Compounds

methyl(trifluoromethylsulfonyloxymethyl)phosphinic acid
CID 54262047
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
2,2-difluorobutyl dihydrogen phosphate
CID 151010291
(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate
CID 87757423
prop-2-enyl trifluoromethanesulfonate;silane
CID 174615184
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate
CID 23236832
[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 22760250
2-methylpropyl trifluoromethanesulfonate
CID 639197
[2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate
CID 54131095
(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
CID 139022830
diethoxyphosphorylmethanol;diethoxyphosphorylmethyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158528601
3-aminopropyl trifluoromethanesulfonate
CID 129180621

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl trifluoromethanesulfonate?
The IUPAC name of phosphonooxymethyl trifluoromethanesulfonate (CID 141077875) is phosphonooxymethyl trifluoromethanesulfonate.
What is the SMILES notation for phosphonooxymethyl trifluoromethanesulfonate?
The canonical SMILES for phosphonooxymethyl trifluoromethanesulfonate is O=P(O)(O)OCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of phosphonooxymethyl trifluoromethanesulfonate?
The InChIKey is ITRIGEMYHQYUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F3O7PS/c3-2(4,5)14(9,10)12-1-11-13(6,7)8/h1H2,(H2,6,7,8).
What are the key properties of phosphonooxymethyl trifluoromethanesulfonate?
phosphonooxymethyl trifluoromethanesulfonate has a molecular weight of 260.08 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxymethyl trifluoromethanesulfonate is sourced from PubChem (CID 141077875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).