2-[(2-sulfamoylphenyl)disulfanyl]benzene-1-sulfonamide

• ChemBase ID: 83316
• Molecular Formular: C12H12N2O4S4
• Molecular Mass: 376.49468
• Monoisotopic Mass: 375.96799087
• SMILES: S(=O)(=O)(c1c(cccc1)SSc1c(cccc1)S(=O)(=O)N)N
• Canonical SMILES: NS(=O)(=O)c1ccccc1SSc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C12H12N2O4S4/c13-21(15,16)11-7-3-1-5-9(11)19-20-10-6-2-4-8-12(10)22(14,17)18/h1-8H,(H2,13,15,16)(H2,14,17,18)
• InChIKey: SZULOHXSKBKUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-sulfamoylphenyl)disulfanyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-[(2-sulfamoylphenyl)disulfanyl]benzenesulfonamide
• Synonyms: 2-{[2-(aminosulphonyl)phenyl]dithio}benzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00099097
• PubChem SID: 162070435
• PubChem CID: 2780068

CALCULATED PROPERTIES

• Acid pKa: 9.384786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7857563
• LogD (pH = 7.4): 1.781833
• Log P: 1.7858065
• Molar Refractivity: 86.776 cm^3
• Polarizability: 36.662434 Å^3
• Polar Surface Area: 120.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true