2-(chlorosulfonyl)-4-acetamidophenyl acetate

• ChemBase ID: 262282
• Molecular Formular: C10H10ClNO5S
• Molecular Mass: 291.7081
• Monoisotopic Mass: 290.99682111
• SMILES: S(=O)(=O)(c1c(OC(=O)C)ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)Cl)OC(=O)C
• InChI: InChI=1S/C10H10ClNO5S/c1-6(13)12-8-3-4-9(17-7(2)14)10(5-8)18(11,15)16/h3-5H,1-2H3,(H,12,13)
• InChIKey: CNIJYVCHQLXCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705574
• PubChem SID: 164318192
• PubChem CID: 47002151

CALCULATED PROPERTIES

• Acid pKa: 14.022772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76452017
• LogD (pH = 7.4): 0.7645201
• Log P: 0.76452017
• Molar Refractivity: 66.2476 cm^3
• Polarizability: 25.8756 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.306

Product Information

• Purity: 95%