4-acetyl-2-sulfamoylphenyl acetate

• ChemBase ID: 247970
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: S(=O)(=O)(c1c(OC(=O)C)ccc(c1)C(=O)C)N
• Canonical SMILES: CC(=O)Oc1ccc(cc1S(=O)(=O)N)C(=O)C
• InChI: InChI=1S/C10H11NO5S/c1-6(12)8-3-4-9(16-7(2)13)10(5-8)17(11,14)15/h3-5H,1-2H3,(H2,11,14,15)
• InChIKey: SQLHQYLIOPESSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-2-sulfamoylphenyl acetate
• IUPAC Traditional name: 4-acetyl-2-sulfamoylphenyl acetate
• Synonyms: 4-acetyl-2-sulfamoylphenyl acetate

Database IDs

• PubChem SID: 164303880
• PubChem CID: 71758351

CALCULATED PROPERTIES

• Acid pKa: 9.212104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25588956
• LogD (pH = 7.4): -0.2616951
• Log P: -0.2558149
• Molar Refractivity: 59.7511 cm^3
• Polarizability: 23.898851 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.715

Product Information

• Purity: 95%