(2E)-3-{4-[(trifluoromethyl)sulfanyl]phenyl}prop-2-enoic acid

• ChemBase ID: 94536
• Molecular Formular: C10H7F3O2S
• Molecular Mass: 248.2215896
• Monoisotopic Mass: 248.01188512
• SMILES: OC(=O)/C=C/c1ccc(cc1)SC(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C10H7F3O2S/c11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)
• InChIKey: UNRRBIKDFCHNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-[(trifluoromethyl)sulfanyl]phenyl}prop-2-enoic acid; 3-{4-[(trifluoromethyl)sulfanyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-[(trifluoromethyl)sulfanyl]phenyl}prop-2-enoic acid; 3-{4-[(trifluoromethyl)sulfanyl]phenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(trifluoromethyl)thio]phenyl}acrylic acid; [4-(Trifluoromethyl)thio]cinnamic acid

Database IDs

• CAS Number: 21101-67-7
• MDL Number: MFCD03002854
• PubChem SID: 162081190
• PubChem CID: 16227681

CALCULATED PROPERTIES

• Acid pKa: 3.8086896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4110093
• LogD (pH = 7.4): 0.84644204
• Log P: 4.1048126
• Molar Refractivity: 56.0454 cm^3
• Polarizability: 20.480778 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 3.907

Product Information

• Purity: 95%