1-bromo-2,2-difluoroethanesulfonic acid

C2H3BrF2O3S — CID 174255569

IUPAC1-bromo-2,2-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(Br)C(F)F
InChIInChI=1S/C2H3BrF2O3S/c3-1(2(4)5)9(6,7)8/h1-2H,(H,6,7,8)
InChIKeyNTKNBYSXCNJWFY-UHFFFAOYSA-N
MW225.01 g/mol
LogP0.86
Rot. Bonds2

About 1-bromo-2,2-difluoroethanesulfonic acid

1-bromo-2,2-difluoroethanesulfonic acid (PubChem CID 174255569) has the molecular formula C2H3BrF2O3S and a molecular weight of 225.01 g/mol. Its IUPAC name is 1-bromo-2,2-difluoroethanesulfonic acid.

Molecular Properties

Compound Name1-bromo-2,2-difluoroethanesulfonic acid
PubChem CID174255569
Molecular FormulaC2H3BrF2O3S
Molecular Weight225.01 g/mol
Exact Mass223.90
IUPAC Name1-bromo-2,2-difluoroethanesulfonic acid
SMILESO=S(=O)(O)C(Br)C(F)F
InChIInChI=1S/C2H3BrF2O3S/c3-1(2(4)5)9(6,7)8/h1-2H,(H,6,7,8)
InChIKeyNTKNBYSXCNJWFY-UHFFFAOYSA-N
XLogP0.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.01
LogP ≤ 50.86
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2-difluoroethanesulfonic acid?
The IUPAC name of 1-bromo-2,2-difluoroethanesulfonic acid (CID 174255569) is 1-bromo-2,2-difluoroethanesulfonic acid.
What is the SMILES notation for 1-bromo-2,2-difluoroethanesulfonic acid?
The canonical SMILES for 1-bromo-2,2-difluoroethanesulfonic acid is O=S(=O)(O)C(Br)C(F)F.
What is the InChIKey of 1-bromo-2,2-difluoroethanesulfonic acid?
The InChIKey is NTKNBYSXCNJWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3BrF2O3S/c3-1(2(4)5)9(6,7)8/h1-2H,(H,6,7,8).
What are the key properties of 1-bromo-2,2-difluoroethanesulfonic acid?
1-bromo-2,2-difluoroethanesulfonic acid has a molecular weight of 225.01 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-difluoroethanesulfonic acid is sourced from PubChem (CID 174255569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).