(acetyloxy)[4-(chlorosulfonyl)phenyl]methyl acetate

• ChemBase ID: 258329
• Molecular Formular: C11H11ClO6S
• Molecular Mass: 306.71944
• Monoisotopic Mass: 305.99648675
• SMILES: S(=O)(=O)(c1ccc(C(OC(=O)C)OC(=O)C)cc1)Cl
• Canonical SMILES: CC(=O)OC(c1ccc(cc1)S(=O)(=O)Cl)OC(=O)C
• InChI: InChI=1S/C11H11ClO6S/c1-7(13)17-11(18-8(2)14)9-3-5-10(6-4-9)19(12,15)16/h3-6,11H,1-2H3
• InChIKey: MUXCHHLNVLPPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)[4-(chlorosulfonyl)phenyl]methyl acetate
• IUPAC Traditional name: (acetyloxy)[4-(chlorosulfonyl)phenyl]methyl acetate
• Synonyms: (acetyloxy)[4-(chlorosulfonyl)phenyl]methyl acetate

Database IDs

• CAS Number: 69232-47-9
• MDL Number: MFCD09991564
• PubChem SID: 164314239
• PubChem CID: 11849277

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.670226
• LogD (pH = 7.4): 1.670226
• Log P: 1.670226
• Molar Refractivity: 66.401 cm^3
• Polarizability: 27.302168 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%