4-hydroxybenzene-1-sulfonamide

• ChemBase ID: 81041
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: S(=O)(=O)(c1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H,(H2,7,9,10)
• InChIKey: DIRCLGLKRZLKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: P-hydroxybenzenesulfonamide
• Synonyms: 4-hydroxybenzenesulfonamide; 4-Hydroxybenzenesulphonamide

Database IDs

• CAS Number: 1576-43-8
• MDL Number: MFCD00059190
• PubChem SID: 162068160
• PubChem CID: 74093

CALCULATED PROPERTIES

• Acid pKa: 8.315013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27505195
• LogD (pH = 7.4): 0.22626488
• Log P: 0.27571127
• Molar Refractivity: 40.1968 cm^3
• Polarizability: 16.276554 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.0090

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%