sodium 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 129523
• Molecular Formular: C10H9NaO4
• Molecular Mass: 216.16583
• Monoisotopic Mass: 216.03985305
• SMILES: [Na+].[O-]C(=O)/C=C/c1cc(OC)c(O)cc1
• Canonical SMILES: COc1cc(/C=C/C(=O)[O-])ccc1O.[Na+]
• InChI: InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1
• InChIKey: NCTHNHPAQAVBEB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: sodium 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Sodium ferulate

Database IDs

• CAS Number: 24276-84-4
• PubChem SID: 162223815
• PubChem CID: 5321361; 23669636
• Chemspider ID: 4479130
• Wikipedia Title: Sodium_ferulate

CALCULATED PROPERTIES

• Acid pKa: 3.9673483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13398163
• LogD (pH = 7.4): -1.5037738
• Log P: 1.6748496
• Molar Refractivity: 62.3411 cm^3
• Polarizability: 19.237705 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true