3-acetyl-4-hydroxybenzene-1-sulfonamide

• ChemBase ID: 247976
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1cc(C(=O)C)c(cc1)O)N
• Canonical SMILES: CC(=O)c1cc(ccc1O)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S/c1-5(10)7-4-6(14(9,12)13)2-3-8(7)11/h2-4,11H,1H3,(H2,9,12,13)
• InChIKey: DBHHXTYWDJYIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-acetyl-4-hydroxybenzenesulfonamide
• Synonyms: 3-acetyl-4-hydroxybenzene-1-sulfonamide

Database IDs

• PubChem SID: 164303886
• PubChem CID: 18461673

CALCULATED PROPERTIES

• Acid pKa: 8.975921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48321563
• LogD (pH = 7.4): 0.47213364
• Log P: 0.48335877
• Molar Refractivity: 50.5996 cm^3
• Polarizability: 20.047165 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.37

Product Information

• Purity: 95%