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

• ChemBase ID: 228688
• Molecular Formular: C16H12F3NO4S
• Molecular Mass: 371.3309896
• Monoisotopic Mass: 371.04391353
• SMILES: S(=O)(=O)(Nc1cc(C(F)(F)F)ccc1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12F3NO4S/c17-16(18,19)12-2-1-3-13(10-12)20-25(23,24)14-7-4-11(5-8-14)6-9-15(21)22/h1-10,20H,(H,21,22)/b9-6+
• InChIKey: IZEATXHGLJMWIR-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152771
• PubChem SID: 164284598
• PubChem CID: 2345510

CALCULATED PROPERTIES

• Acid pKa: 3.163013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1878735
• LogD (pH = 7.4): -0.06880244
• Log P: 3.5016
• Molar Refractivity: 85.8658 cm^3
• Polarizability: 32.273544 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.903

Product Information

• Purity: 95%