ammonium (2E)-3-(phenylsulfanyl)prop-2-enoate

• ChemBase ID: 120472
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: C(=C\Sc1ccccc1)/C(=O)[O-].[NH4+]
• Canonical SMILES: [O-]C(=O)/C=C/Sc1ccccc1.[NH4+]
• InChI: InChI=1S/C9H8O2S.H3N/c10-9(11)6-7-12-8-4-2-1-3-5-8;/h1-7H,(H,10,11);1H3/b7-6+
• InChIKey: ZODWNOCSJSDPEJ-UHDJGPCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium (2E)-3-(phenylsulfanyl)prop-2-enoate
• IUPAC Traditional name: ammonium (2E)-3-(phenylsulfanyl)prop-2-enoate
• Synonyms: ammonium (E)-3-(phenylthio)acrylate

Database IDs

• PubChem SID: 162214825
• PubChem CID: 5708342

CALCULATED PROPERTIES

• Acid pKa: 4.782063
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3508925
• LogD (pH = 7.4): -0.42452288
• Log P: 2.1442368
• Molar Refractivity: 60.9028 cm^3
• Polarizability: 19.05398 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: NH4+