2-(2-bromoethyl)benzenesulfonic acid

C8H9BrO3S — CID 54404796

IUPAC2-(2-bromoethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CCBr
InChIInChI=1S/C8H9BrO3S/c9-6-5-7-3-1-2-4-8(7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)
InChIKeyVPXYRQWRQLIJQC-UHFFFAOYSA-N
MW265.13 g/mol
LogP1.87
Rot. Bonds3

About 2-(2-bromoethyl)benzenesulfonic acid

2-(2-bromoethyl)benzenesulfonic acid (PubChem CID 54404796) has the molecular formula C8H9BrO3S and a molecular weight of 265.13 g/mol. Its IUPAC name is 2-(2-bromoethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-bromoethyl)benzenesulfonic acid
PubChem CID54404796
Molecular FormulaC8H9BrO3S
Molecular Weight265.13 g/mol
Exact Mass263.95
IUPAC Name2-(2-bromoethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CCBr
InChIInChI=1S/C8H9BrO3S/c9-6-5-7-3-1-2-4-8(7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)
InChIKeyVPXYRQWRQLIJQC-UHFFFAOYSA-N
XLogP1.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 51.87
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

2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
CID 174558706
2-(12-sulfododecyl)benzenesulfonic acid
CID 170699177
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
2-docosylbenzenesulfonic acid
CID 14818387
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
sodium 2-decylbenzenesulfonic acid
CID 23072893
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)benzenesulfonic acid?
The IUPAC name of 2-(2-bromoethyl)benzenesulfonic acid (CID 54404796) is 2-(2-bromoethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(2-bromoethyl)benzenesulfonic acid?
The canonical SMILES for 2-(2-bromoethyl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1CCBr.
What is the InChIKey of 2-(2-bromoethyl)benzenesulfonic acid?
The InChIKey is VPXYRQWRQLIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3S/c9-6-5-7-3-1-2-4-8(7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12).
What are the key properties of 2-(2-bromoethyl)benzenesulfonic acid?
2-(2-bromoethyl)benzenesulfonic acid has a molecular weight of 265.13 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)benzenesulfonic acid is sourced from PubChem (CID 54404796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).