3-bromo-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 301308
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: c1ccc(cc1)NS(=O)(=O)c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C12H10BrNO2S/c13-10-5-4-8-12(9-10)17(15,16)14-11-6-2-1-3-7-11/h1-9,14H
• InChIKey: JPSZUSKQOMHYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-phenylbenzenesulfonamide
• Synonyms: 3-Bromo-N-phenylbenzenesulfonamide

Database IDs

• CAS Number: 166338-06-3
• MDL Number: MFCD07957223

CALCULATED PROPERTIES

• Acid pKa: 7.76573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2275832
• LogD (pH = 7.4): 3.094915
• Log P: 3.2296636
• Molar Refractivity: 70.513 cm^3
• Polarizability: 27.98049 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• 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-P501A

Product Information

• Purity: 97%