2,2,2-trichloro-1,1-difluoroethanesulfonic acid

C2HCl3F2O3S — CID 87489645

IUPAC2,2,2-trichloro-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3F2O3S/c3-1(4,5)2(6,7)11(8,9)10/h(H,8,9,10)
InChIKeyFGPJWMUZCIHKLD-UHFFFAOYSA-N
MW249.45 g/mol
LogP1.84
Rot. Bonds1

About 2,2,2-trichloro-1,1-difluoroethanesulfonic acid

2,2,2-trichloro-1,1-difluoroethanesulfonic acid (PubChem CID 87489645) has the molecular formula C2HCl3F2O3S and a molecular weight of 249.45 g/mol. Its IUPAC name is 2,2,2-trichloro-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2,2,2-trichloro-1,1-difluoroethanesulfonic acid
PubChem CID87489645
Molecular FormulaC2HCl3F2O3S
Molecular Weight249.45 g/mol
Exact Mass247.87
IUPAC Name2,2,2-trichloro-1,1-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C2HCl3F2O3S/c3-1(4,5)2(6,7)11(8,9)10/h(H,8,9,10)
InChIKeyFGPJWMUZCIHKLD-UHFFFAOYSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2,2-trichloro-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2,2,2-trichloro-1,1-difluoroethanesulfonic acid (CID 87489645) is 2,2,2-trichloro-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2,2,2-trichloro-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2,2,2-trichloro-1,1-difluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1,1-difluoroethanesulfonic acid?
The InChIKey is FGPJWMUZCIHKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HCl3F2O3S/c3-1(4,5)2(6,7)11(8,9)10/h(H,8,9,10).
What are the key properties of 2,2,2-trichloro-1,1-difluoroethanesulfonic acid?
2,2,2-trichloro-1,1-difluoroethanesulfonic acid has a molecular weight of 249.45 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 87489645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).