ethyl (2E)-5-(3-benzenesulfonamidophenyl)pent-2-en-4-ynoate

• ChemBase ID: 175962
• Molecular Formular: C19H17NO4S
• Molecular Mass: 355.40758
• Monoisotopic Mass: 355.08782903
• SMILES: c1(cccc(c1)C#C/C=C/C(=O)OCC)NS(=O)(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/C#Cc1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H17NO4S/c1-2-24-19(21)14-7-6-9-16-10-8-11-17(15-16)20-25(22,23)18-12-4-3-5-13-18/h3-5,7-8,10-15,20H,2H2,1H3/b14-7+
• InChIKey: UZUNLIWBSHTVDE-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-5-(3-benzenesulfonamidophenyl)pent-2-en-4-ynoate
• IUPAC Traditional name: ethyl (2E)-5-(3-benzenesulfonamidophenyl)pent-2-en-4-ynoate
• Synonyms: 5-[3-[(Phenylsulfonyl)amino]phenyl]-2-penten-4-ynoic Acid Ethyl Ester; Oxamflatin Ethyl Ester

Database IDs

• CAS Number: 342373-23-3
• PubChem SID: 164231872
• PubChem CID: 71751356

CALCULATED PROPERTIES

• Acid pKa: 7.786409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.748947
• LogD (pH = 7.4): 3.6213584
• Log P: 3.7509308
• Molar Refractivity: 95.0417 cm^3
• Polarizability: 37.496944 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colorless Solid

DETAILS

Toronto Research Chemicals - O845095

Intermediate in the synthesis of Oxamflatin (O845090)