4-amino-N-(benzenesulfonyl)benzene-1-sulfonamide

• ChemBase ID: 149975
• Molecular Formular: C12H12N2O4S2
• Molecular Mass: 312.36468
• Monoisotopic Mass: 312.02384887
• SMILES: c1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O4S2/c13-10-6-8-12(9-7-10)20(17,18)14-19(15,16)11-4-2-1-3-5-11/h1-9,14H,13H2
• InChIKey: TXWROWPXUQZXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(benzenesulfonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(benzenesulfonyl)benzenesulfonamide
• Synonyms: 4-Aminodibenzenesulfonamide; 4-氨基二苯磺酰胺

Database IDs

• CAS Number: 80789-73-7
• MDL Number: MFCD00007884
• PubChem SID: 162244137
• PubChem CID: 97281

CALCULATED PROPERTIES

• Acid pKa: 1.3349955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2562845
• LogD (pH = 7.4): 2.2565777
• Log P: 1.7204618
• Molar Refractivity: 76.2322 cm^3
• Polarizability: 30.530563 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H12N2O4S2