3-amino-4-hydroxybenzene-1-sulfonamide

• ChemBase ID: 59182
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: c1c(cc(c(c1)O)N)S(=O)(=O)N
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O3S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3,9H,7H2,(H2,8,10,11)
• InChIKey: AVQFHKYAVVQYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-hydroxybenzenesulfonamide
• Synonyms: 3-Amino-4-hydroxybenzenesulfonamide; 2-AMinophenol-4-sulfonaMide; 3-Amino-4-hydroxy-benzenesulfonamide

Database IDs

• CAS Number: 98-32-8
• MDL Number: MFCD00035782
• PubChem SID: 162063945
• PubChem CID: 66814

CALCULATED PROPERTIES

• Acid pKa: 9.095494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.55367076
• LogD (pH = 7.4): -0.5618096
• Log P: -0.55321467
• Molar Refractivity: 44.8972 cm^3
• Polarizability: 17.445948 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.743

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%