5-acetyl-2-hydroxybenzene-1-sulfonyl chloride

• ChemBase ID: 247966
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1O)Cl
• Canonical SMILES: CC(=O)c1ccc(c(c1)S(=O)(=O)Cl)O
• InChI: InChI=1S/C8H7ClO4S/c1-5(10)6-2-3-7(11)8(4-6)14(9,12)13/h2-4,11H,1H3
• InChIKey: VEYMPVDDUWFNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-hydroxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-acetyl-2-hydroxybenzenesulfonyl chloride
• Synonyms: 5-acetyl-2-hydroxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200201
• PubChem SID: 164303876
• PubChem CID: 13961057

CALCULATED PROPERTIES

• Acid pKa: 5.872453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6719198
• LogD (pH = 7.4): 0.4103527
• Log P: 1.823631
• Molar Refractivity: 52.6359 cm^3
• Polarizability: 20.848322 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.517

Product Information

• Purity: 95%