N-(3-bromophenyl)benzenesulfonamide

• ChemBase ID: 259855
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: S(=O)(=O)(Nc1cc(Br)ccc1)c1ccccc1
• Canonical SMILES: Brc1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H10BrNO2S/c13-10-5-4-6-11(9-10)14-17(15,16)12-7-2-1-3-8-12/h1-9,14H
• InChIKey: PNTFBASRFYOFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)benzenesulfonamide
• IUPAC Traditional name: N-(3-bromophenyl)benzenesulfonamide
• Synonyms: N-(3-Bromophenyl)benzenesulfonamide; N-(3-bromophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01030655
• PubChem SID: 164315765
• PubChem CID: 262257

CALCULATED PROPERTIES

• Acid pKa: 7.77822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.227642
• LogD (pH = 7.4): 3.0980608
• Log P: 3.2296636
• Molar Refractivity: 70.513 cm^3
• Polarizability: 27.980448 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.639

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: 95%; 97%