(2E)-5-(3-benzenesulfonamidophenyl)pent-2-en-4-ynoic acid

• ChemBase ID: 165663
• Molecular Formular: C17H13NO4S
• Molecular Mass: 327.35442
• Monoisotopic Mass: 327.0565289
• SMILES: c1(cccc(c1)C#C/C=C/C(=O)O)NS(=O)(=O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/C#Cc1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H13NO4S/c19-17(20)12-5-4-7-14-8-6-9-15(13-14)18-23(21,22)16-10-2-1-3-11-16/h1-3,5-6,8-13,18H,(H,19,20)/b12-5+
• InChIKey: MJBHEINNBFZEII-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151720-90-0
• PubChem SID: 162259796
• PubChem CID: 10639908

CALCULATED PROPERTIES

• Acid pKa: 3.6679642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1831911
• LogD (pH = 7.4): -0.43275738
• Log P: 3.0148954
• Molar Refractivity: 85.524 cm^3
• Polarizability: 33.570923 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Colorless Solid

DETAILS

Toronto Research Chemicals - D229910

Intermediate in the synthesis of Oxamflatin (O845090).