4-amino-5,6-dichlorobenzene-1,3-disulfonamide

• ChemBase ID: 84184
• Molecular Formular: C6H7Cl2N3O4S2
• Molecular Mass: 320.17348
• Monoisotopic Mass: 318.92550308
• SMILES: S(=O)(=O)(c1c(c(c(c(c1)S(=O)(=O)N)Cl)Cl)N)N
• Canonical SMILES: Clc1c(N)c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N
• InChI: InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
• InChIKey: DNBXGTICJYDFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5,6-dichlorobenzene-1,3-disulfonamide
• IUPAC Traditional name: 4-amino-5,6-dichlorobenzene-1,3-disulfonamide
• Synonyms: 4-amino-5,6-dichlorobenzene-1,3-disulphonamide

Database IDs

• MDL Number: MFCD00111296
• PubChem SID: 162071300
• PubChem CID: 2781602

CALCULATED PROPERTIES

• Acid pKa: 8.551478
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4358709
• LogD (pH = 7.4): -0.4619962
• Log P: -0.43552923
• Molar Refractivity: 64.6838 cm^3
• Polarizability: 26.255974 Å^3
• Polar Surface Area: 146.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true