3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate

C5H5ClF3O5S- — CID 58422467

IUPAC3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESO=C(CCl)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H6ClF3O5S/c6-1-4(10)14-2-3(7)5(8,9)15(11,12)13/h3H,1-2H2,(H,11,12,13)/p-1
InChIKeyVYNMNWFODGPPKT-UHFFFAOYSA-M
MW269.60 g/mol
LogP0.24
Rot. Bonds5

About 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate

3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate (PubChem CID 58422467) has the molecular formula C5H5ClF3O5S- and a molecular weight of 269.60 g/mol. Its IUPAC name is 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate
PubChem CID58422467
Molecular FormulaC5H5ClF3O5S-
Molecular Weight269.60 g/mol
Exact Mass268.95
IUPAC Name3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate
SMILESO=C(CCl)OCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H6ClF3O5S/c6-1-4(10)14-2-3(7)5(8,9)15(11,12)13/h3H,1-2H2,(H,11,12,13)/p-1
InChIKeyVYNMNWFODGPPKT-UHFFFAOYSA-M
XLogP0.24
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.60
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(carboxyamino)hexylcarbamoyloxy]-1,1,2-trifluoropropane-1-sulfonate
CID 58422428
1,1,2-trifluoro-3-(3-oxocyclopentanecarbonyl)oxypropane-1-sulfonate
CID 58422421
3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
CID 58422400
lithium 1,1,2,2-tetrafluoroethanesulfonate
CID 87303573
sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
CID 160759853
1,1,2-trifluoro-4-methoxybutane-1-sulfonate
CID 58100672
4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 158907215
lithium 1,1,2-trifluorohexane-1-sulfonate
CID 122481658
3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
CID 154598386
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
4-(cyclohex-3-ene-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate
CID 164728418
3-[2-(2-bicyclo[4.2.0]octanyl)acetyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 88903471

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate?
The IUPAC name of 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate (CID 58422467) is 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate.
What is the SMILES notation for 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate?
The canonical SMILES for 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate is O=C(CCl)OCC(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate?
The InChIKey is VYNMNWFODGPPKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6ClF3O5S/c6-1-4(10)14-2-3(7)5(8,9)15(11,12)13/h3H,1-2H2,(H,11,12,13)/p-1.
What are the key properties of 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate?
3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate has a molecular weight of 269.60 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)oxy-1,1,2-trifluoropropane-1-sulfonate is sourced from PubChem (CID 58422467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).