4-(4-bromo-2-fluorophenyl)benzenesulfonic acid

C12H8BrFO3S — CID 59728336

IUPAC4-(4-bromo-2-fluorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(Br)cc2F)cc1
InChIInChI=1S/C12H8BrFO3S/c13-9-3-6-11(12(14)7-9)8-1-4-10(5-2-8)18(15,16)17/h1-7H,(H,15,16,17)
InChIKeyUSIOBOMDFASJPT-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.50
Rot. Bonds2

About 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid

4-(4-bromo-2-fluorophenyl)benzenesulfonic acid (PubChem CID 59728336) has the molecular formula C12H8BrFO3S and a molecular weight of 331.16 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)benzenesulfonic acid
PubChem CID59728336
Molecular FormulaC12H8BrFO3S
Molecular Weight331.16 g/mol
Exact Mass329.94
IUPAC Name4-(4-bromo-2-fluorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc(Br)cc2F)cc1
InChIInChI=1S/C12H8BrFO3S/c13-9-3-6-11(12(14)7-9)8-1-4-10(5-2-8)18(15,16)17/h1-7H,(H,15,16,17)
InChIKeyUSIOBOMDFASJPT-UHFFFAOYSA-N
XLogP3.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid (CID 59728336) is 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid?
The InChIKey is USIOBOMDFASJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFO3S/c13-9-3-6-11(12(14)7-9)8-1-4-10(5-2-8)18(15,16)17/h1-7H,(H,15,16,17).
What are the key properties of 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid?
4-(4-bromo-2-fluorophenyl)benzenesulfonic acid has a molecular weight of 331.16 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)benzenesulfonic acid is sourced from PubChem (CID 59728336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).