2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}benzoic acid

• ChemBase ID: 113153
• Molecular Formular: C16H14O2S
• Molecular Mass: 270.34616
• Monoisotopic Mass: 270.07145069
• SMILES: c1(C(=O)O)c(SC/C=C/c2ccccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SC/C=C/c1ccccc1
• InChI: InChI=1S/C16H14O2S/c17-16(18)14-10-4-5-11-15(14)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12H2,(H,17,18)/b9-6+
• InChIKey: NCAHUDCGYUCRIA-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}benzoic acid
• Synonyms: 2-{[(2E)-3-phenylprop-2-en-1-yl]thio}benzoic acid

Database IDs

• MDL Number: MFCD01056497
• PubChem SID: 162099270
• PubChem CID: 2131574

CALCULATED PROPERTIES

• Acid pKa: 3.4054992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4073424
• LogD (pH = 7.4): 1.0881376
• Log P: 4.489657
• Molar Refractivity: 81.0535 cm^3
• Polarizability: 30.66456 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.605

Product Information

• Purity: 95+%