3-bromo-2-(2-bromoethyl)benzenesulfonic acid

C8H8Br2O3S — CID 53416711

IUPAC3-bromo-2-(2-bromoethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Br)c1CCBr
InChIInChI=1S/C8H8Br2O3S/c9-5-4-6-7(10)2-1-3-8(6)14(11,12)13/h1-3H,4-5H2,(H,11,12,13)
InChIKeyLZFJWHMKLZSUMR-UHFFFAOYSA-N
MW344.02 g/mol
LogP2.63
Rot. Bonds3

About 3-bromo-2-(2-bromoethyl)benzenesulfonic acid

3-bromo-2-(2-bromoethyl)benzenesulfonic acid (PubChem CID 53416711) has the molecular formula C8H8Br2O3S and a molecular weight of 344.02 g/mol. Its IUPAC name is 3-bromo-2-(2-bromoethyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-2-(2-bromoethyl)benzenesulfonic acid
PubChem CID53416711
Molecular FormulaC8H8Br2O3S
Molecular Weight344.02 g/mol
Exact Mass341.86
IUPAC Name3-bromo-2-(2-bromoethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Br)c1CCBr
InChIInChI=1S/C8H8Br2O3S/c9-5-4-6-7(10)2-1-3-8(6)14(11,12)13/h1-3H,4-5H2,(H,11,12,13)
InChIKeyLZFJWHMKLZSUMR-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.02
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-bromoethyl)benzenesulfonic acid?
The IUPAC name of 3-bromo-2-(2-bromoethyl)benzenesulfonic acid (CID 53416711) is 3-bromo-2-(2-bromoethyl)benzenesulfonic acid.
What is the SMILES notation for 3-bromo-2-(2-bromoethyl)benzenesulfonic acid?
The canonical SMILES for 3-bromo-2-(2-bromoethyl)benzenesulfonic acid is O=S(=O)(O)c1cccc(Br)c1CCBr.
What is the InChIKey of 3-bromo-2-(2-bromoethyl)benzenesulfonic acid?
The InChIKey is LZFJWHMKLZSUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2O3S/c9-5-4-6-7(10)2-1-3-8(6)14(11,12)13/h1-3H,4-5H2,(H,11,12,13).
What are the key properties of 3-bromo-2-(2-bromoethyl)benzenesulfonic acid?
3-bromo-2-(2-bromoethyl)benzenesulfonic acid has a molecular weight of 344.02 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-bromoethyl)benzenesulfonic acid is sourced from PubChem (CID 53416711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).