3-acetyl-4-hydroxybenzene-1-sulfonyl chloride

• ChemBase ID: 247975
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1cc(C(=O)C)c(cc1)O)Cl
• Canonical SMILES: CC(=O)c1cc(ccc1O)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO4S/c1-5(10)7-4-6(14(9,12)13)2-3-8(7)11/h2-4,11H,1H3
• InChIKey: VCHBLXNEBGDDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19201145
• PubChem SID: 164303885
• PubChem CID: 19045468

CALCULATED PROPERTIES

• Acid pKa: 8.168996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8227099
• LogD (pH = 7.4): 1.7560407
• Log P: 1.823631
• Molar Refractivity: 52.6359 cm^3
• Polarizability: 20.847078 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.057

Product Information

• Purity: 95%