2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid

C2HClF4O6S2 — CID 87646536

IUPAC2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(Cl)S(=O)(=O)OF
InChIInChI=1S/C2HClF4O6S2/c3-1(4,15(11,12)13-7)2(5,6)14(8,9)10/h(H,8,9,10)
InChIKeyBKGAMVXITNEIAY-UHFFFAOYSA-N
MW296.60 g/mol
LogP0.56
Rot. Bonds4

About 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid

2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid (PubChem CID 87646536) has the molecular formula C2HClF4O6S2 and a molecular weight of 296.60 g/mol. Its IUPAC name is 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid
PubChem CID87646536
Molecular FormulaC2HClF4O6S2
Molecular Weight296.60 g/mol
Exact Mass295.88
IUPAC Name2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(Cl)S(=O)(=O)OF
InChIInChI=1S/C2HClF4O6S2/c3-1(4,15(11,12)13-7)2(5,6)14(8,9)10/h(H,8,9,10)
InChIKeyBKGAMVXITNEIAY-UHFFFAOYSA-N
XLogP0.56
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.60
LogP ≤ 50.56
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid?
The IUPAC name of 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid (CID 87646536) is 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid.
What is the SMILES notation for 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid?
The canonical SMILES for 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(Cl)S(=O)(=O)OF.
What is the InChIKey of 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid?
The InChIKey is BKGAMVXITNEIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HClF4O6S2/c3-1(4,15(11,12)13-7)2(5,6)14(8,9)10/h(H,8,9,10).
What are the key properties of 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid?
2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid has a molecular weight of 296.60 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,2-trifluoro-2-fluorooxysulfonylethanesulfonic acid is sourced from PubChem (CID 87646536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).