ethyl 4-bromobenzenesulfonate

C8H9BrO3S — CID 11536282

IUPACethyl 4-bromobenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H9BrO3S/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKeyKOSNFGRRYBZDAR-UHFFFAOYSA-N
MW265.13 g/mol
LogP2.17
Rot. Bonds3

About ethyl 4-bromobenzenesulfonate

ethyl 4-bromobenzenesulfonate (PubChem CID 11536282) has the molecular formula C8H9BrO3S and a molecular weight of 265.13 g/mol. Its IUPAC name is ethyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Nameethyl 4-bromobenzenesulfonate
PubChem CID11536282
Molecular FormulaC8H9BrO3S
Molecular Weight265.13 g/mol
Exact Mass263.95
IUPAC Nameethyl 4-bromobenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H9BrO3S/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKeyKOSNFGRRYBZDAR-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 4-bromobenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromobenzenesulfonate?
The IUPAC name of ethyl 4-bromobenzenesulfonate (CID 11536282) is ethyl 4-bromobenzenesulfonate.
What is the SMILES notation for ethyl 4-bromobenzenesulfonate?
The canonical SMILES for ethyl 4-bromobenzenesulfonate is CCOS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-bromobenzenesulfonate?
The InChIKey is KOSNFGRRYBZDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3S/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-bromobenzenesulfonate?
ethyl 4-bromobenzenesulfonate has a molecular weight of 265.13 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromobenzenesulfonate is sourced from PubChem (CID 11536282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).