2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid

C4H8F3O6PS — CID 19427720

IUPAC2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid
SMILESCC(C)(OS(=O)(=O)C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C4H8F3O6PS/c1-3(2,14(8,9)10)13-15(11,12)4(5,6)7/h1-2H3,(H2,8,9,10)
InChIKeyIBZFPNCNVVKZIZ-UHFFFAOYSA-N
MW272.14 g/mol
LogP0.77
Rot. Bonds3

About 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid

2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid (PubChem CID 19427720) has the molecular formula C4H8F3O6PS and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid
PubChem CID19427720
Molecular FormulaC4H8F3O6PS
Molecular Weight272.14 g/mol
Exact Mass271.97
IUPAC Name2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid
SMILESCC(C)(OS(=O)(=O)C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C4H8F3O6PS/c1-3(2,14(8,9)10)13-15(11,12)4(5,6)7/h1-2H3,(H2,8,9,10)
InChIKeyIBZFPNCNVVKZIZ-UHFFFAOYSA-N
XLogP0.77
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

tert-butyl trifluoromethanesulfonate;copper
CID 175096484
(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate
CID 86615366
1,1-difluoroethylphosphonic acid
CID 23183684
methyl(trifluoromethylsulfonyloxymethyl)phosphinic acid
CID 54262047
CID 15111591
CID 15111591
(Trifluoromethanesulfonyloxy)dimethylsilane
CID 11828587
[[bis(trifluoromethylsulfonyloxy)phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] trifluoromethanesulfonate
CID 87250966
(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate
CID 87647961
[chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate
CID 140514864
[amino(trifluoromethylsulfonyloxy)phosphoryl] trifluoromethanesulfonate
CID 175318059
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid?
The IUPAC name of 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid (CID 19427720) is 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid.
What is the SMILES notation for 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid?
The canonical SMILES for 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid is CC(C)(OS(=O)(=O)C(F)(F)F)P(=O)(O)O.
What is the InChIKey of 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid?
The InChIKey is IBZFPNCNVVKZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3O6PS/c1-3(2,14(8,9)10)13-15(11,12)4(5,6)7/h1-2H3,(H2,8,9,10).
What are the key properties of 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid?
2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid has a molecular weight of 272.14 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid is sourced from PubChem (CID 19427720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).