3-acetamido-4-hydroxybenzene-1-sulfonyl chloride

• ChemBase ID: 286184
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)c(cc1)O)Cl
• Canonical SMILES: CC(=O)Nc1cc(ccc1O)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c1-5(11)10-7-4-6(15(9,13)14)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)
• InChIKey: HILYVPKOARFEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-4-hydroxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetamido-4-hydroxybenzenesulfonyl chloride
• Synonyms: 3-acetamido-4-hydroxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200902
• PubChem SID: 180671715
• PubChem CID: 55279225

CALCULATED PROPERTIES

• Acid pKa: 6.803786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83281374
• LogD (pH = 7.4): 0.17333314
• Log P: 0.8536939
• Molar Refractivity: 57.0961 cm^3
• Polarizability: 22.022614 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): -1.248

Product Information

• Purity: 95%