ethyl 3-bromobenzene-1-sulfonate

• ChemBase ID: 301489
• Molecular Formular: C8H9BrO3S
• Molecular Mass: 265.12426
• Monoisotopic Mass: 263.94557715
• SMILES: CCOS(=O)(=O)c1cccc(c1)Br
• Canonical SMILES: CCOS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H9BrO3S/c1-2-12-13(10,11)8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
• InChIKey: KVPGXLXCDWOMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromobenzene-1-sulfonate
• IUPAC Traditional name: ethyl 3-bromobenzenesulfonate
• Synonyms: Ethyl 3-bromobenzenesulfonate; 3-Bromobenzenesulfonic acid ethyl ester

Database IDs

• MDL Number: MFCD22683135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6576738
• LogD (pH = 7.4): 2.6576738
• Log P: 2.6576738
• Molar Refractivity: 53.5342 cm^3
• Polarizability: 21.783735 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%