4-acetyl-2-(chlorosulfonyl)phenyl acetate

• ChemBase ID: 247968
• Molecular Formular: C10H9ClO5S
• Molecular Mass: 276.69346
• Monoisotopic Mass: 275.98592207
• SMILES: S(=O)(=O)(c1c(OC(=O)C)ccc(c1)C(=O)C)Cl
• Canonical SMILES: CC(=O)Oc1ccc(cc1S(=O)(=O)Cl)C(=O)C
• InChI: InChI=1S/C10H9ClO5S/c1-6(12)8-3-4-9(16-7(2)13)10(5-8)17(11,14)15/h3-5H,1-2H3
• InChIKey: UTBYBEBKCHWYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-2-(chlorosulfonyl)phenyl acetate
• IUPAC Traditional name: 4-acetyl-2-(chlorosulfonyl)phenyl acetate
• Synonyms: 4-acetyl-2-(chlorosulfonyl)phenyl acetate

Database IDs

• PubChem SID: 164303878
• PubChem CID: 71758350

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0844573
• LogD (pH = 7.4): 1.0844573
• Log P: 1.0844573
• Molar Refractivity: 61.7874 cm^3
• Polarizability: 24.699724 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.809026

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.741

Product Information

• Purity: 95%