ethyl 2-methyl-2-(4-sulfamoylphenyl)propanoate

• ChemBase ID: 168677
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: c1c(ccc(c1)C(C(=O)OCC)(C)C)S(=O)(=O)N
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C12H17NO4S/c1-4-17-11(14)12(2,3)9-5-7-10(8-6-9)18(13,15)16/h5-8H,4H2,1-3H3,(H2,13,15,16)
• InChIKey: WEODUZMRVNUHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-2-(4-sulfamoylphenyl)propanoate
• IUPAC Traditional name: ethyl 2-methyl-2-(4-sulfamoylphenyl)propanoate
• Synonyms: 4-(Aminosulfonyl)-α,α-dimethyl-benzeneacetic Acid Ethyl Ester; Ethyl 2-Methyl-2-(4-sulfamoylphenyl)propionate

Database IDs

• CAS Number: 374067-94-4
• PubChem SID: 162262809
• PubChem CID: 11076537

CALCULATED PROPERTIES

• Acid pKa: 10.217505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8187201
• LogD (pH = 7.4): 1.8181423
• Log P: 1.8187275
• Molar Refractivity: 68.1167 cm^3
• Polarizability: 27.452456 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid
• Melting Point: 68-71°C

Safety Information

• Storage Condition: Refrigerator