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

• ChemBase ID: 312917
• Molecular Formular: C11H9F3O2S
• Molecular Mass: 262.2481696
• Monoisotopic Mass: 262.02753519
• SMILES: c1c(cc(cc1)/C=C(\C)/C(=O)O)SC(F)(F)F
• Canonical SMILES: OC(=O)/C(=C/c1cccc(c1)SC(F)(F)F)/C
• InChI: InChI=1S/C11H9F3O2S/c1-7(10(15)16)5-8-3-2-4-9(6-8)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b7-5+
• InChIKey: MFONHJVEEPQNJJ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-methyl-3-{3-[(trifluoromethyl)sulfanyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-methyl-3-{3-[(trifluoromethyl)sulfanyl]phenyl}prop-2-enoic acid
• Synonyms: BM-1074

Database IDs

• CAS Number: 773115-32-5

CALCULATED PROPERTIES

• Acid pKa: 3.884337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8795671
• LogD (pH = 7.4): 1.2787501
• Log P: 4.500363
• Molar Refractivity: 60.4025 cm^3
• Polarizability: 22.282927 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Bcl-2

Product Information

• Salt Data: Free Base