N-(2-methanesulfonamidophenyl)methanesulfonamide

• ChemBase ID: 295562
• Molecular Formular: C8H12N2O4S2
• Molecular Mass: 264.32188
• Monoisotopic Mass: 264.02384887
• SMILES: CS(=O)(=O)Nc1ccccc1NS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)Nc1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C8H12N2O4S2/c1-15(11,12)9-7-5-3-4-6-8(7)10-16(2,13)14/h3-6,9-10H,1-2H3
• InChIKey: BYZJRLRCNOECEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonamidophenyl)methanesulfonamide
• IUPAC Traditional name: N-(2-methanesulfonamidophenyl)methanesulfonamide
• Synonyms: o-Phenylenediamine N,N'-bis(methanesulfonamide); 1,2-Bis(methanesulfonamido)benzene; 1,2-二甲磺酰氨基苯

Database IDs

• CAS Number: 7596-80-7
• MDL Number: MFCD00276605
• PubChem SID: 180681093
• PubChem CID: 227307

CALCULATED PROPERTIES

• Acid pKa: 8.236374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2806977
• LogD (pH = 7.4): -1.3003563
• Log P: -1.2804759
• Molar Refractivity: 59.4244 cm^3
• Polarizability: 24.74807 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-214°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%