2-(2-bromo-5-fluorophenyl)ethanesulfonic acid

C8H8BrFO3S — CID 86621556

IUPAC2-(2-bromo-5-fluorophenyl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1cc(F)ccc1Br
InChIInChI=1S/C8H8BrFO3S/c9-8-2-1-7(10)5-6(8)3-4-14(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)
InChIKeyBJUDCXOLUBYZKX-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.02
Rot. Bonds3

About 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid

2-(2-bromo-5-fluorophenyl)ethanesulfonic acid (PubChem CID 86621556) has the molecular formula C8H8BrFO3S and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)ethanesulfonic acid
PubChem CID86621556
Molecular FormulaC8H8BrFO3S
Molecular Weight283.12 g/mol
Exact Mass281.94
IUPAC Name2-(2-bromo-5-fluorophenyl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1cc(F)ccc1Br
InChIInChI=1S/C8H8BrFO3S/c9-8-2-1-7(10)5-6(8)3-4-14(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)
InChIKeyBJUDCXOLUBYZKX-UHFFFAOYSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.02
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 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid (CID 86621556) is 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid is O=S(=O)(O)CCc1cc(F)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid?
The InChIKey is BJUDCXOLUBYZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO3S/c9-8-2-1-7(10)5-6(8)3-4-14(11,12)13/h1-2,5H,3-4H2,(H,11,12,13).
What are the key properties of 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid?
2-(2-bromo-5-fluorophenyl)ethanesulfonic acid has a molecular weight of 283.12 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)ethanesulfonic acid is sourced from PubChem (CID 86621556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).