(2E)-3-(4-sulfanylphenyl)prop-2-enoic acid

• ChemBase ID: 172767
• Molecular Formular: C9H8O2S
• Molecular Mass: 180.22362
• Monoisotopic Mass: 180.0245005
• SMILES: c1c(ccc(c1)/C=C/C(=O)O)S
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S
• InChI: InChI=1S/C9H8O2S/c10-9(11)6-3-7-1-4-8(12)5-2-7/h1-6,12H,(H,10,11)/b6-3+
• InChIKey: SLKXZKKNPSNVQO-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-sulfanylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-sulfanylphenyl)prop-2-enoic acid
• Synonyms: 3-(4-Mercaptophenyl)-2-propenoic Acid; p-Mercapto-cinnamic Acid; 4-Mercaptocinnamic Acid

Database IDs

• CAS Number: 28995-22-4
• PubChem SID: 164228677
• PubChem CID: 6243915

CALCULATED PROPERTIES

• Acid pKa: 4.1740794
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82764983
• LogD (pH = 7.4): -1.7588116
• Log P: 2.2292933
• Molar Refractivity: 51.0697 cm^3
• Polarizability: 19.230473 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Hot Ethyl Acetate
• Apperance: Off-White to Light Gray Solid
• Melting Point: 217-218°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: UNSTABLE IN AIR -DIMERIZES READILY - PROTECT FROM LIGHT