2,2,2-trifluoroethyl 2-sulfooxypropanoate

C5H7F3O6S — CID 118687555

IUPAC2,2,2-trifluoroethyl 2-sulfooxypropanoate
SMILESCC(OS(=O)(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O6S/c1-3(14-15(10,11)12)4(9)13-2-5(6,7)8/h3H,2H2,1H3,(H,10,11,12)
InChIKeyHZFPTNWBTIAQPN-UHFFFAOYSA-N
MW252.17 g/mol
LogP0.30
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-sulfooxypropanoate

2,2,2-trifluoroethyl 2-sulfooxypropanoate (PubChem CID 118687555) has the molecular formula C5H7F3O6S and a molecular weight of 252.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-sulfooxypropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-sulfooxypropanoate
PubChem CID118687555
Molecular FormulaC5H7F3O6S
Molecular Weight252.17 g/mol
Exact Mass251.99
IUPAC Name2,2,2-trifluoroethyl 2-sulfooxypropanoate
SMILESCC(OS(=O)(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O6S/c1-3(14-15(10,11)12)4(9)13-2-5(6,7)8/h3H,2H2,1H3,(H,10,11,12)
InChIKeyHZFPTNWBTIAQPN-UHFFFAOYSA-N
XLogP0.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-sulfooxypropanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-sulfooxypropanoate (CID 118687555) is 2,2,2-trifluoroethyl 2-sulfooxypropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-sulfooxypropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-sulfooxypropanoate is CC(OS(=O)(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-sulfooxypropanoate?
The InChIKey is HZFPTNWBTIAQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O6S/c1-3(14-15(10,11)12)4(9)13-2-5(6,7)8/h3H,2H2,1H3,(H,10,11,12).
What are the key properties of 2,2,2-trifluoroethyl 2-sulfooxypropanoate?
2,2,2-trifluoroethyl 2-sulfooxypropanoate has a molecular weight of 252.17 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-sulfooxypropanoate is sourced from PubChem (CID 118687555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).