5-acetyl-2-hydroxybenzene-1-sulfonamide

• ChemBase ID: 247967
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1O)N
• Canonical SMILES: CC(=O)c1ccc(c(c1)S(=O)(=O)N)O
• InChI: InChI=1S/C8H9NO4S/c1-5(10)6-2-3-7(11)8(4-6)14(9,12)13/h2-4,11H,1H3,(H2,9,12,13)
• InChIKey: FZWPEGKJWZZURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-acetyl-2-hydroxybenzenesulfonamide
• Synonyms: 5-acetyl-2-hydroxybenzene-1-sulfonamide

Database IDs

• PubChem SID: 164303877
• PubChem CID: 71758349

CALCULATED PROPERTIES

• Acid pKa: 5.4950233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46598107
• LogD (pH = 7.4): -1.829395
• Log P: -0.16664122
• Molar Refractivity: 50.5996 cm^3
• Polarizability: 20.04785 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.16

Product Information

• Purity: 95%