N-(benzenesulfonyl)benzenesulfonamide

• ChemBase ID: 301508
• Molecular Formular: C12H11NO4S2
• Molecular Mass: 297.35004
• Monoisotopic Mass: 297.01294984
• SMILES: c1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H11NO4S2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12/h1-10,13H
• InChIKey: OVQABVAKPIYHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(benzenesulfonyl)benzenesulfonamide
• IUPAC Traditional name: N-(benzenesulfonyl)benzenesulfonamide
• Synonyms: N-(Phenylsulfonyl)benzenesulfonamide; Dibenzenesulfonamide

Database IDs

• CAS Number: 2618-96-4
• EC Number: 220-051-4
• MDL Number: MFCD00025019

CALCULATED PROPERTIES

• Acid pKa: 1.7829245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0854344
• LogD (pH = 7.4): 3.0855067
• Log P: 2.1774497
• Molar Refractivity: 71.5318 cm^3
• Polarizability: 29.371698 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• 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%