4-chloro-N-(4-chlorobenzenesulfonyl)benzene-1-sulfonamide

• ChemBase ID: 109184
• Molecular Formular: C12H9Cl2NO4S2
• Molecular Mass: 366.24016
• Monoisotopic Mass: 364.93500513
• SMILES: Clc1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H9Cl2NO4S2/c13-9-1-5-11(6-2-9)20(16,17)15-21(18,19)12-7-3-10(14)4-8-12/h1-8,15H
• InChIKey: ISLGMFCNZJGDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-chlorobenzenesulfonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(4-chlorobenzenesulfonyl)benzenesulfonamide
• Synonyms: p,p'-DICHLORODIPHENYLDISULFIMIDE

Database IDs

• CAS Number: 2725-55-5
• PubChem SID: 162096104
• PubChem CID: 249594

CALCULATED PROPERTIES

• Acid pKa: 1.7834928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.293524
• LogD (pH = 7.4): 4.293596
• Log P: 3.385539
• Molar Refractivity: 81.1414 cm^3
• Polarizability: 33.250984 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210136

MP Biomedicals Rare Chemical collection