(2-ethoxyphenyl) 2-bromobenzenesulfonate

C14H13BrO4S — CID 26948942

IUPAC(2-ethoxyphenyl) 2-bromobenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H13BrO4S/c1-2-18-12-8-4-5-9-13(12)19-20(16,17)14-10-6-3-7-11(14)15/h3-10H,2H2,1H3
InChIKeyOIAAGYYZCLOZBC-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.62
Rot. Bonds5

About (2-ethoxyphenyl) 2-bromobenzenesulfonate

(2-ethoxyphenyl) 2-bromobenzenesulfonate (PubChem CID 26948942) has the molecular formula C14H13BrO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is (2-ethoxyphenyl) 2-bromobenzenesulfonate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 2-bromobenzenesulfonate
PubChem CID26948942
Molecular FormulaC14H13BrO4S
Molecular Weight357.23 g/mol
Exact Mass355.97
IUPAC Name(2-ethoxyphenyl) 2-bromobenzenesulfonate
SMILESCCOc1ccccc1OS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H13BrO4S/c1-2-18-12-8-4-5-9-13(12)19-20(16,17)14-10-6-3-7-11(14)15/h3-10H,2H2,1H3
InChIKeyOIAAGYYZCLOZBC-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-ethoxyphenyl) 2-bromobenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821043
(2-ethoxyphenyl) 2,5-dichlorobenzenesulfonate
CID 26948914
(2-phenylphenyl) 2-bromobenzenesulfonate
CID 26946686
(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
2-bromo-N-(2-ethoxy-4-fluorophenyl)benzenesulfonamide
CID 61063205
(4-fluorophenyl) 2-bromobenzenesulfonate
CID 71534263
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
(2-methoxy-4-prop-2-enylphenyl) 2-bromobenzenesulfonate
CID 26944326
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate
CID 31391053
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
CID 26944289

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 2-bromobenzenesulfonate?
The IUPAC name of (2-ethoxyphenyl) 2-bromobenzenesulfonate (CID 26948942) is (2-ethoxyphenyl) 2-bromobenzenesulfonate.
What is the SMILES notation for (2-ethoxyphenyl) 2-bromobenzenesulfonate?
The canonical SMILES for (2-ethoxyphenyl) 2-bromobenzenesulfonate is CCOc1ccccc1OS(=O)(=O)c1ccccc1Br.
What is the InChIKey of (2-ethoxyphenyl) 2-bromobenzenesulfonate?
The InChIKey is OIAAGYYZCLOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4S/c1-2-18-12-8-4-5-9-13(12)19-20(16,17)14-10-6-3-7-11(14)15/h3-10H,2H2,1H3.
What are the key properties of (2-ethoxyphenyl) 2-bromobenzenesulfonate?
(2-ethoxyphenyl) 2-bromobenzenesulfonate has a molecular weight of 357.23 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 2-bromobenzenesulfonate is sourced from PubChem (CID 26948942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).