1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid

C2H4BrF5O3S2 — CID 178081662

IUPAC1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(Br)CS(F)(F)(F)(F)F
InChIInChI=1S/C2H4BrF5O3S2/c3-2(12(9,10)11)1-13(4,5,6,7)8/h2H,1H2,(H,9,10,11)
InChIKeyHUMOPPAPKVNPHV-UHFFFAOYSA-N
MW315.08 g/mol
LogP2.89
Rot. Bonds3

About 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid

1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid (PubChem CID 178081662) has the molecular formula C2H4BrF5O3S2 and a molecular weight of 315.08 g/mol. Its IUPAC name is 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid
PubChem CID178081662
Molecular FormulaC2H4BrF5O3S2
Molecular Weight315.08 g/mol
Exact Mass313.87
IUPAC Name1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid
SMILESO=S(=O)(O)C(Br)CS(F)(F)(F)(F)F
InChIInChI=1S/C2H4BrF5O3S2/c3-2(12(9,10)11)1-13(4,5,6,7)8/h2H,1H2,(H,9,10,11)
InChIKeyHUMOPPAPKVNPHV-UHFFFAOYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.08
LogP ≤ 52.89
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'}

Analyze 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Pentafluoro-lambda6-sulfanyl)ethanesulfonic acid
CID 14508339
Sodium 1-bromo-2-(pentafluoro-lambda6-sulfanyl)ethanesulfonate
CID 178081661

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid?
The IUPAC name of 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid (CID 178081662) is 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid.
What is the SMILES notation for 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid?
The canonical SMILES for 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid is O=S(=O)(O)C(Br)CS(F)(F)(F)(F)F.
What is the InChIKey of 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid?
The InChIKey is HUMOPPAPKVNPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4BrF5O3S2/c3-2(12(9,10)11)1-13(4,5,6,7)8/h2H,1H2,(H,9,10,11).
What are the key properties of 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid?
1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid has a molecular weight of 315.08 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(pentafluoro-λ6-sulfanyl)ethanesulfonic acid is sourced from PubChem (CID 178081662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).