2,3-diaminobenzene-1-sulfonamide

• ChemBase ID: 247173
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: S(=O)(=O)(c1c(c(N)ccc1)N)N
• Canonical SMILES: Nc1cccc(c1N)S(=O)(=O)N
• InChI: InChI=1S/C6H9N3O2S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H,7-8H2,(H2,9,10,11)
• InChIKey: XYDLQHCWLVSLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diaminobenzene-1-sulfonamide
• IUPAC Traditional name: 2,3-diaminobenzenesulfonamide
• Synonyms: 2,3-diaminobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD22371549
• PubChem SID: 164303083
• PubChem CID: 19375460

CALCULATED PROPERTIES

• Acid pKa: 10.637233
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0789008
• LogD (pH = 7.4): -1.0788021
• Log P: -1.0785754
• Molar Refractivity: 47.6167 cm^3
• Polarizability: 17.948936 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.954

Product Information

• Purity: 95%