5-acetamido-2-hydroxybenzene-1-sulfonyl chloride

• ChemBase ID: 250248
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)ccc1O)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)Cl)O
• InChI: InChI=1S/C8H8ClNO4S/c1-5(11)10-6-2-3-7(12)8(4-6)15(9,13)14/h2-4,12H,1H3,(H,10,11)
• InChIKey: NPYGYJKBGAZWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-2-hydroxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-acetamido-2-hydroxybenzenesulfonyl chloride
• Synonyms: 5-(acetylamino)-2-hydroxybenzenesulfonyl chloride

Database IDs

• CAS Number: 81593-07-9
• MDL Number: MFCD07366370
• PubChem SID: 164306158
• PubChem CID: 16226732

CALCULATED PROPERTIES

• Acid pKa: 7.5019755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4994308
• LogD (pH = 7.4): 1.2537316
• Log P: 1.5036939
• Molar Refractivity: 57.0961 cm^3
• Polarizability: 22.024439 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.478

Product Information

• Purity: 95%