3-hydroxybenzene-1-sulfonamide

• ChemBase ID: 239187
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: S(=O)(=O)(c1cc(O)ccc1)N
• Canonical SMILES: Oc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4,8H,(H2,7,9,10)
• InChIKey: OQPPWRYNXRWUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-hydroxybenzenesulfonamide
• Synonyms: 3-hydroxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD16999679
• PubChem SID: 164295097
• PubChem CID: 637557

CALCULATED PROPERTIES

• Acid pKa: 8.357534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27511427
• LogD (pH = 7.4): 0.23068179
• Log P: 0.27571127
• Molar Refractivity: 40.1968 cm^3
• Polarizability: 16.27715 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.0090

Product Information

• Purity: 95%